(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 205619
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H19NO7/c1-8-10-5-13(23-3)14(24-4)7-12(10)25-17(22)11(8)6-15(19)18-9(2)16(20)21/h5,7,9H,6H2,1-4H3,(H,18,19)(H,20,21)/t9-/m0/s1
• InChIKey: PJCQMAJUKNTVDT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164261529
• PubChem CID: 6851274

CALCULATED PROPERTIES

• Acid pKa: 3.1797822
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5454936
• LogD (pH = 7.4): -2.6981618
• Log P: 0.7507701
• Molar Refractivity: 86.6779 cm^3
• Polarizability: 33.634468 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds