(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid

• ChemBase编号: 202624
• 分子式: C28H35N3O6
• 平均质量: 509.594
• 单一同位素质量: 509.25258586
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C28H35N3O6/c1-28(2,3)37-27(36)29-22(18-19-10-6-4-7-11-19)25(33)31-16-14-21(15-17-31)24(32)30-23(26(34)35)20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,29,36)(H,30,32)(H,34,35)/t22-,23-/m0/s1
• InChIKey: VGSQRHOCQKEIMD-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-2-phenylacetic acid
• IUPAC传统名: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

登记号

• PubChem SID: 164258534
• PubChem CID: 16400261

理论计算性质

• Acid pKa: 3.7056599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3210295
• LogD (pH = 7.4): -0.18881117
• Log P: 3.1143787
• 摩尔折射率: 137.1482 cm^3
• 极化性: 53.515457 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds