benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate

• ChemBase编号: 191669
• 分子式: C30H33N3O6
• 平均质量: 531.59952
• 单一同位素质量: 531.23693579
• SMILES: C(=O)(NCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCCCNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@H](C(=O)OCc1ccccc1)NC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C30H33N3O6/c34-27(20-32-28(35)25-16-8-3-9-17-25)33-26(29(36)38-21-23-12-4-1-5-13-23)18-10-11-19-31-30(37)39-22-24-14-6-2-7-15-24/h1-9,12-17,26H,10-11,18-22H2,(H,31,37)(H,32,35)(H,33,34)/t26-/m1/s1
• InChIKey: MTKQPVGPUXWWHD-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate
• IUPAC传统名: benzyl (2R)-6-{[(benzyloxy)carbonyl]amino}-2-[2-(phenylformamido)acetamido]hexanoate

登记号

• PubChem SID: 164247579
• PubChem CID: 16397705

理论计算性质

• Acid pKa: 12.098747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8901036
• LogD (pH = 7.4): 3.8900962
• Log P: 3.8901038
• 摩尔折射率: 145.789 cm^3
• 极化性: 56.486042 Å^3
• 极化表面积: 122.83 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds