(2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 207578
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H19NO6/c1-8-5-12(23-4)15-9(2)11(17(22)24-13(15)6-8)7-14(19)18-10(3)16(20)21/h5-6,10H,7H2,1-4H3,(H,18,19)(H,20,21)/t10-/m0/s1
• InChIKey: KEHNYBHBEQHVQD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263488
• PubChem CID: 6851311

CALCULATED PROPERTIES

• Acid pKa: 3.1400933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9114984
• LogD (pH = 7.4): -2.033537
• Log P: 1.4218627
• Molar Refractivity: 85.2559 cm^3
• Polarizability: 32.837776 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