(2S)-5-(carbamoylamino)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 199925
• 分子式: C18H21N3O7
• 平均质量: 391.37524
• 单一同位素质量: 391.13795003
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H21N3O7/c1-9-11-5-4-10(22)7-14(11)28-17(26)12(9)8-15(23)21-13(16(24)25)3-2-6-20-18(19)27/h4-5,7,13,22H,2-3,6,8H2,1H3,(H,21,23)(H,24,25)(H3,19,20,27)/t13-/m0/s1
• InChIKey: DLSPEGRJURWCRI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164255835
• PubChem CID: 6851182

理论计算性质

• Acid pKa: 3.4221127
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.397347
• LogD (pH = 7.4): -3.8799112
• Log P: -0.328621
• 摩尔折射率: 96.5641 cm^3
• 极化性: 37.123917 Å^3
• 极化表面积: 168.05 Å^2
• 可自由旋转的化学键: 8
• 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