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

• ChemBase ID: 205293
• Molecular Formular: C15H14ClNO6
• Molecular Mass: 339.72776
• Monoisotopic Mass: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H14ClNO6/c1-6-8-3-10(16)11(18)5-12(8)23-15(22)9(6)4-13(19)17-7(2)14(20)21/h3,5,7,18H,4H2,1-2H3,(H,17,19)(H,20,21)/t7-/m0/s1
• InChIKey: USHPDUYFIHIJJY-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261203
• PubChem CID: 6851266

CALCULATED PROPERTIES

• Acid pKa: 3.1794631
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0058222
• LogD (pH = 7.4): -3.2492332
• Log P: 1.3665919
• Molar Refractivity: 80.5372 cm^3
• Polarizability: 31.14972 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds