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

• ChemBase编号: 214425
• 分子式: C24H33N3O6S
• 平均质量: 491.60032
• 单一同位素质量: 491.20900679
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18-/m1/s1
• InChIKey: LHCOOACTUZDLLX-SJLPKXTDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270335
• PubChem CID: 16405355

理论计算性质

• Acid pKa: 3.8531747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2624168
• LogD (pH = 7.4): -1.3238784
• Log P: 1.9132749
• 摩尔折射率: 127.7101 cm^3
• 极化性: 49.994705 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds