(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid

• ChemBase ID: 200956
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H31NO6/c1-15(2)13-22(26(30)31)28-25(29)18(5)33-23-12-11-20-16(3)21(14-19-9-7-6-8-10-19)27(32)34-24(20)17(23)4/h6-12,15,18,22H,13-14H2,1-5H3,(H,28,29)(H,30,31)/t18?,22-/m0/s1
• InChIKey: DNVOAQWTBSZZLD-YSYXNDDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-4-methylpentanoic acid

Database IDs

• PubChem SID: 164256866
• PubChem CID: 16399748

CALCULATED PROPERTIES

• Acid pKa: 3.6096687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2907362
• LogD (pH = 7.4): 1.8371245
• Log P: 5.1767664
• Molar Refractivity: 127.9376 cm^3
• Polarizability: 49.719116 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds