(2S)-2-amino-5-{[(1S)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

• ChemBase编号: 3106
• 分子式: C13H21N3O6S
• 平均质量: 347.38734
• 单一同位素质量: 347.11510641
• SMILES: N[C@@H](CCCC(=O)N[C@H](CS)C(=O)N[C@H](C=C)C(=O)O)C(=O)O
• Canonical SMILES: SC[C@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9+/m0/s1
• InChIKey: JJJCGQKXGIRXKN-DJLDLDEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-5-{[(1S)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
• IUPAC传统名: (2S)-2-amino-5-{[(1S)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
• 别名: Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-D-Vinylglycine

登记号

• PubChem SID: 46508704; 160966550
• PubChem CID: 46936672

理论计算性质

JChem

• Acid pKa: 1.9372203
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -5.1641393
• LogD (pH = 7.4): -6.6975613
• Log P: -3.497163
• 摩尔折射率: 82.6239 cm^3
• 极化性: 32.656895 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.9
• LOG S: -2.58
• 溶解度: 9.05e-01 g/l

详细说明

DrugBank - DB03427

Drug information: experimental