Chemical : (2S)-2-Amino-4-[(4-amino-4-oxobut-2-enoyl)amino]butanoic acid
Casrn : 185044-30-8 |
MolName : (2S)-2-Amino-4-[(4-amino-4-oxobut-2-enoyl)amino]butanoic acid |
MolecularFormula : C8H13N3O4 |
Smiles : N[C@@H](CCNC(C=CC(N)=O)=O)C(O)=O |
InChI : InChI=1S/C8H13N3O4/c9-5(8(14)15)3-4-11-7(13)2-1-6(10)12/h1-2,5H,3-4,9H2,(H2,10,12)(H,11,13)(H,14,15)/t5-/m0/s1 |
InChIK : KAEJYILFYCNQGJ-YFKPBYRVSA-N |
CanonicalSyTyLFy : 6f0abd068f8ae4a6 |
TotalMolweight : 215.208 |
Molweight : 215.208 |
MonoisotopicMass : 215.090607 |
CLogP : -4.4705 |
CLogS : -0.306 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 168.12 |
Relative PSA : 0.56043 |
PolarSurfaceArea : 135.51 |
Druglikeness : -10.244 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.57149 |
Molecular Complexity : 0.44793 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 5 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |