(2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid

• ChemBase编号: 5896
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1cc2ccccc2cc1C[C@H](C(=O)O)C[C@@H](N)C(=O)O
• Canonical SMILES: OC(=O)[C@H](C[C@H](C(=O)O)N)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1
• InChIKey: YDWIUFASTTZKNI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid
• IUPAC传统名: (2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid
• 别名: (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID

登记号

• PubChem SID: 99444743; 160969322
• PubChem CID: 9817372

理论计算性质

JChem

• Acid pKa: 2.1883206
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0483131
• LogD (pH = 7.4): -2.8264818
• Log P: -0.14405648
• 摩尔折射率: 77.0084 cm^3
• 极化性: 31.42035 Å^3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.55
• LOG S: -3.5
• 溶解度: 9.01e-02 g/l

详细说明

DrugBank - DB08272

Drug information: experimental