(2S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 192514
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-13-9-17(23)27-15-8-12(4)7-14(18(13)15)26-10-16(22)21-19(11(2)3)20(24)25/h7-9,11,19H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t19-/m0/s1
• InChIKey: VFSXWQGFFLXHDP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164248424
• PubChem CID: 1776720

CALCULATED PROPERTIES

• Acid pKa: 3.2451105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9217897
• LogD (pH = 7.4): -0.28056052
• Log P: 3.1566012
• Molar Refractivity: 98.9146 cm^3
• Polarizability: 38.328793 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds