Chemical : (2S)-2-Amino-5-({(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxybutanoyl]amino}-2-carboxyethyl]disulfanyl}-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name)
Casrn : 90663-73-3 |
MolName : (2S)-2-Amino-5-({(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxybutanoyl]amino}-2-carboxyethyl]disulfanyl}-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name) |
MolecularFormula : C18H29N5O11S2 |
Smiles : N[C@@H](CCC(N[C@@H](CSSC[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O)C(NCC(O)=O)=O)=O)C(O)=O |
InChI : InChI=1S/C18H29N5O11S2/c19-8(16(29)30)1-3-12(24)22-10(15(28)21-5-14(26)27)6-35-36-7-11(18(33)34)23-13(25)4-2-9(20)17(31)32/h8-11H,1-7,19-20H2,(H,21,28)(H,22,24)(H,23,25)(H,26,27)(H,29,30)(H,31,32)(H,33,34)/t8-,9-,10-,11-/m0/s1 |
InChIK : RXKMADLQGPTPJP-NAKRPEOUSA-N |
CanonicalSyTyLFy : 6a1a2ad6149b7d8b |
TotalMolweight : 555.584 |
Molweight : 555.584 |
MonoisotopicMass : 555.1305 |
CLogP : -8.3131 |
CLogS : -1.219 |
H Acceptors : 16 |
H Donors : 9 |
TotalSurfaceArea : 395.87 |
Relative PSA : 0.6153 |
PolarSurfaceArea : 339.14 |
Druglikeness : -25.209 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.76835 |
Molecular Complexity : 0.71194 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
StereoCenters : 4 |
Rotatable Bond : 19 |
Sp3Atoms : 19 |
Amides : 3 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
AcidicOxygens : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
2 Click to Load Molecule - (2S)-2-Amino-5-({(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxybutanoyl]amino}-2-carboxyethyl]disulfanyl}-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name)
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