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

• ChemBase ID: 106389
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: CSCC[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N
• InChI: InChI=1S/C15H18N2O3S/c1-9-7-14(18)20-13-8-10(3-4-11(9)13)17-15(19)12(16)5-6-21-2/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,19)/t12-/m0/s1
• InChIKey: FHLNBHBQGFIHKH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-(methylsulfanyl)butanamide
• Synonyms: L-Met-AMC; L-M-AMC; L-Met-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105695
• PubChem CID: 2733805

CALCULATED PROPERTIES

• Acid pKa: 13.046453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95521456
• LogD (pH = 7.4): 0.70782036
• Log P: 1.6165273
• Molar Refractivity: 85.6359 cm^3
• Polarizability: 32.534184 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true