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

• ChemBase ID: 211481
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C16H18N2O5/c1-9(2)14(15(20)22-3)18-16(21)17-11-5-6-12-10(8-11)4-7-13(19)23-12/h4-9,14H,1-3H3,(H2,17,18,21)/t14-/m0/s1
• InChIKey: FIOCOBVNSCGWBF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267391
• PubChem CID: 7094257

CALCULATED PROPERTIES

• Acid pKa: 13.714092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9913373
• LogD (pH = 7.4): 1.9913372
• Log P: 1.9913373
• Molar Refractivity: 84.3282 cm^3
• Polarizability: 31.749153 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds