(2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid

• ChemBase ID: 211244
• Molecular Formular: C15H16N2O5
• Molecular Mass: 304.29794
• Monoisotopic Mass: 304.10592162
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C15H16N2O5/c1-8(2)13(14(19)20)17-15(21)16-10-4-5-11-9(7-10)3-6-12(18)22-11/h3-8,13H,1-2H3,(H,19,20)(H2,16,17,21)/t13-/m0/s1
• InChIKey: FNCXFETZHSAFEV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(2-oxochromen-6-yl)carbamoyl]amino}butanoic acid

Database IDs

• PubChem SID: 164267154
• PubChem CID: 7094136

CALCULATED PROPERTIES

• Acid pKa: 3.4816105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16390385
• LogD (pH = 7.4): -1.5353531
• Log P: 1.8454432
• Molar Refractivity: 79.5591 cm^3
• Polarizability: 29.678041 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds