(2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 195140
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-13-9-17(23)27-19-12(4)15(8-7-14(13)19)26-10-16(22)21-18(11(2)3)20(24)25/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t18-/m0/s1
• InChIKey: GSCKMYUEKWTRFP-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164251050
• PubChem CID: 1798785

CALCULATED PROPERTIES

• Acid pKa: 3.4617176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1281542
• LogD (pH = 7.4): -0.22986884
• Log P: 3.1566012
• Molar Refractivity: 98.9146 cm^3
• Polarizability: 38.32873 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