(2S)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase编号: 214286
• 分子式: C25H35N3O7S
• 平均质量: 521.6263
• 单一同位素质量: 521.21957148
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)C(O)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1)O
• InChI: InChI=1S/C25H35N3O7S/c1-16(29)19(21(31)32)26-22(33)25(17-8-6-5-7-9-17)10-12-27(13-11-25)20(30)18-14-36-15-28(18)23(34)35-24(2,3)4/h5-9,16,18-19,29H,10-15H2,1-4H3,(H,26,33)(H,31,32)/t16?,18-,19+/m1/s1
• InChIKey: WNXSMSHXVZMJEO-VITQDTLGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC传统名: (2S)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-hydroxybutanoic acid

登记号

• PubChem SID: 164270196
• PubChem CID: 16405324

理论计算性质

• Acid pKa: 3.7692776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.44893536
• LogD (pH = 7.4): -1.9932848
• Log P: 1.28294
• 摩尔折射率: 133.6726 cm^3
• 极化性: 52.485577 Å^3
• 极化表面积: 136.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds