(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

• ChemBase编号: 5390
• 分子式: C16H19FN2O7S
• 平均质量: 402.3946632
• 单一同位素质量: 402.08970018
• SMILES: Fc1ccc(cc1)CSC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)CCC(=O)O)CSCc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
• InChIKey: IDTMSHGCAZPVLC-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid
• IUPAC传统名: (2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid
• 别名: N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid

登记号

• PubChem SID: 99444225; 160968819
• PubChem CID: 25113157

理论计算性质

JChem

• Acid pKa: 3.1051273
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -4.363202
• LogD (pH = 7.4): -8.793975
• Log P: 1.022821
• 摩尔折射率: 92.1389 cm^3
• 极化性: 35.704216 Å^3
• 极化表面积: 153.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.61
• LOG S: -3.65
• 溶解度: 9.00e-02 g/l

详细说明

DrugBank - DB07754

Drug information: experimental