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

• ChemBase ID: 106383
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: C[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: O=C([C@@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C13H14N2O3/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14/h3-6,8H,14H2,1-2H3,(H,15,17)/t8-/m0/s1
• InChIKey: IWSOXHMIRLSLKT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide
• Synonyms: L-Ala-AMC; L-A-AMC; L-Ala-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105426
• PubChem CID: 688602

CALCULATED PROPERTIES

• Acid pKa: 13.057738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5886494
• LogD (pH = 7.4): 0.08003867
• Log P: 0.965099
• Molar Refractivity: 68.547195 cm^3
• Polarizability: 25.794388 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true