(2R)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase编号: 758164
• 分子式: C16H15F3N2O3S
• 平均质量: 372.3621096
• 单一同位素质量: 372.07554801
• SMILES: c1(c(cc(cc1F)C[C@H](C(=O)O)NC(=O)CCc1c(ncs1)C)F)F
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F)CCc1scnc1C
• InChI: InChI=1S/C16H15F3N2O3S/c1-8-13(25-7-20-8)2-3-14(22)21-12(16(23)24)6-9-4-10(17)15(19)11(18)5-9/h4-5,7,12H,2-3,6H2,1H3,(H,21,22)(H,23,24)/t12-/m1/s1
• InChIKey: JJXSDYKDSYKMQT-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]-3-(3,4,5-trifluorophenyl)propanoic acid
• 别名: 3,4,5-trifluoro-N-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-D-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.8647568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84553105
• LogD (pH = 7.4): -0.7254681
• Log P: 2.3661294
• 摩尔折射率: 84.2702 cm^3
• 极化性: 31.617373 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 7