1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 193996
• 分子式: C18H24N2O6S
• 平均质量: 396.45796
• 单一同位素质量: 396.1355075
• SMILES: N1(C(=O)[C@@H](NC(=O)OCc2ccccc2)CCSC)C(C(=O)O)CC(C1)O
• Canonical SMILES: CSCC[C@@H](C(=O)N1CC(CC1C(=O)O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/t13?,14-,15?/m0/s1
• InChIKey: TUZCGQBULDQMTL-SLTAFYQDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164249906
• PubChem CID: 16398216

理论计算性质

• Acid pKa: 3.6456735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.027501
• LogD (pH = 7.4): -2.502774
• Log P: 0.8237769
• 摩尔折射率: 99.5704 cm^3
• 极化性: 39.104313 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds