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

• ChemBase ID: 206402
• Molecular Formular: C21H18ClNO7
• Molecular Mass: 431.82312
• Monoisotopic Mass: 431.0771796
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H18ClNO7/c1-10-13-7-15(22)17(25)9-18(13)30-21(29)14(10)8-19(26)23-16(20(27)28)6-11-2-4-12(24)5-3-11/h2-5,7,9,16,24-25H,6,8H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: MGNPLPPZHVAOMF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262312
• PubChem CID: 6851281

CALCULATED PROPERTIES

• Acid pKa: 3.2384245
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.40239373
• LogD (pH = 7.4): -1.8892809
• Log P: 2.719353
• Molar Refractivity: 107.1371 cm^3
• Polarizability: 41.2885 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds