(2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 221119
• Molecular Formular: C22H21NO7S
• Molecular Mass: 443.46964
• Monoisotopic Mass: 443.10387302
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)CCSC)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C22H21NO7S/c1-31-8-7-15(22(27)28)23-20(26)12-29-14-9-16(24)21-17(25)11-18(30-19(21)10-14)13-5-3-2-4-6-13/h2-6,9-11,15,24H,7-8,12H2,1H3,(H,23,26)(H,27,28)/t15-/m0/s1
• InChIKey: KAASLVRNIIZCIU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164277029
• PubChem CID: 42507245

CALCULATED PROPERTIES

• Acid pKa: 3.006544
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.29204905
• LogD (pH = 7.4): -0.7543136
• Log P: 2.7490413
• Molar Refractivity: 115.886 cm^3
• Polarizability: 44.290077 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds