(2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 206957
• Molecular Formular: C23H23NO7S
• Molecular Mass: 457.49622
• Monoisotopic Mass: 457.11952308
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C23H23NO7S/c1-29-15-5-3-14(4-6-15)18-12-22(26)31-20-11-16(7-8-17(18)20)30-13-21(25)24-19(23(27)28)9-10-32-2/h3-8,11-12,19H,9-10,13H2,1-2H3,(H,24,25)(H,27,28)/t19-/m0/s1
• InChIKey: PZPRROWFZIHKFZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164262867
• PubChem CID: 1777668

CALCULATED PROPERTIES

• Acid pKa: 3.3195336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3298062
• LogD (pH = 7.4): -0.92778313
• Log P: 2.4941084
• Molar Refractivity: 128.4984 cm^3
• Polarizability: 46.203945 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds