Chemical : (2S)-2-({(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentyl}oxy)-3-phenylpropanoic acid
Casrn : 160141-23-1 |
MolName : (2S)-2-({(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentyl}oxy)-3-phenylpropanoic acid |
MolecularFormula : C20H31NO5 |
Smiles : CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(O)=O)NC(OC(C)(C)C)=O |
InChI : InChI=1S/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)/t14-,16+,17-/m0/s1 |
InChIK : FTMLRDMMNWLYOE-UAGQMJEPSA-N |
CanonicalSyTyLFy : 3c6ed4f9ce88b37a |
TotalMolweight : 365.468 |
Molweight : 365.468 |
MonoisotopicMass : 365.220224 |
CLogP : 3.3291 |
CLogS : -3.84 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 297.06 |
Relative PSA : 0.2378 |
PolarSurfaceArea : 84.86 |
Druglikeness : -62.779 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.60771 |
Molecular Complexity : 0.6621 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 3 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 15 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
2 Click to Load Molecule - (2S)-2-({(2S,3S)-2-[(tert-Butoxycarbonyl)amino]-3-methylpentyl}oxy)-3-phenylpropanoic acid
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