(2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide

• ChemBase ID: 106391
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: Cc1cc(=O)oc2c1ccc(NC(=O)[C@@H](N)Cc1ccccc1)c2
• Canonical SMILES: O=C([C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18N2O3/c1-12-9-18(22)24-17-11-14(7-8-15(12)17)21-19(23)16(20)10-13-5-3-2-4-6-13/h2-9,11,16H,10,20H2,1H3,(H,21,23)/t16-/m0/s1
• InChIKey: UNWTXWNBQNGDDS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-3-phenylpropanamide
• Synonyms: L-Phe-AMC; L-F-AMC; L-Phe-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105431
• PubChem CID: 6950529

CALCULATED PROPERTIES

• Acid pKa: 13.035219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23278536
• LogD (pH = 7.4): 1.9268466
• Log P: 2.6214254
• Molar Refractivity: 93.1662 cm^3
• Polarizability: 35.378387 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true