(2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}butanoic acid

• ChemBase ID: 211846
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)/t18-/m0/s1
• InChIKey: OOZHSSNQJXNZNS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}butanoic acid

Database IDs

• PubChem SID: 164267756
• PubChem CID: 7094529

CALCULATED PROPERTIES

• Acid pKa: 3.3768806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3502462
• LogD (pH = 7.4): 0.05133842
• Log P: 3.4600065
• Molar Refractivity: 99.5499 cm^3
• Polarizability: 37.923088 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds