(2S)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 199034
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H17NO6/c1-8-11-5-4-10(22-3)6-13(11)23-16(21)12(8)7-14(18)17-9(2)15(19)20/h4-6,9H,7H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
• InChIKey: LLEKBVVXGVUUND-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164254944
• PubChem CID: 5417132

CALCULATED PROPERTIES

• Acid pKa: 3.2842171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2893825
• LogD (pH = 7.4): -2.5209546
• Log P: 0.90844136
• Molar Refractivity: 80.2147 cm^3
• Polarizability: 31.081434 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds