(2S)-3-methyl-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 205206
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6/c1-11(2)18(19(23)24)21-17(22)10-26-12-7-8-14-13-5-3-4-6-15(13)20(25)27-16(14)9-12/h3-9,11,18H,10H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1
• InChIKey: QAPYFLVQMSLKBL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164261116
• PubChem CID: 1772255

CALCULATED PROPERTIES

• Acid pKa: 3.481285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5869561
• LogD (pH = 7.4): -0.78427607
• Log P: 2.5966158
• Molar Refractivity: 95.7799 cm^3
• Polarizability: 38.406757 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds