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

• ChemBase ID: 205317
• Molecular Formular: C16H16ClNO6
• Molecular Mass: 353.75434
• Monoisotopic Mass: 353.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C16H16ClNO6/c1-7-9-4-11(17)13(23-3)6-12(9)24-16(22)10(7)5-14(19)18-8(2)15(20)21/h4,6,8H,5H2,1-3H3,(H,18,19)(H,20,21)/t8-/m0/s1
• InChIKey: SSYYWVMBIZIMJJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261227
• PubChem CID: 6851268

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1744223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78879845
• LogD (pH = 7.4): -1.937348
• Log P: 1.512486
• Molar Refractivity: 85.0195 cm^3
• Polarizability: 33.03697 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds