methyl (2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate

• ChemBase ID: 184079
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C16H17NO6/c1-9-6-15(19)23-13-7-11(4-5-12(9)13)22-8-14(18)17-10(2)16(20)21-3/h4-7,10H,8H2,1-3H3,(H,17,18)/t10-/m0/s1
• InChIKey: YUJFJCXRWYSCJQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoate

Database IDs

• PubChem SID: 164239989
• PubChem CID: 5553908

CALCULATED PROPERTIES

• Acid pKa: 11.615564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.012441
• LogD (pH = 7.4): 1.0124179
• Log P: 1.0124413
• Molar Refractivity: 80.4449 cm^3
• Polarizability: 31.3226 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds