(2R)-3-(benzylsulfanyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 207228
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-13-8-18(25)21-14(2)16(23(29)30-19(21)9-13)10-20(26)24-17(22(27)28)12-31-11-15-6-4-3-5-7-15/h3-9,17,25H,10-12H2,1-2H3,(H,24,26)(H,27,28)/t17-/m0/s1
• InChIKey: BOPMWIMBNJCYDZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263138
• PubChem CID: 6851300

CALCULATED PROPERTIES

• Acid pKa: 3.406268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2477019
• LogD (pH = 7.4): -0.25730458
• Log P: 3.332225
• Molar Refractivity: 117.8127 cm^3
• Polarizability: 45.368256 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds