(2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 199807
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-13-16-8-9-19(25)14(2)21(16)30-23(29)17(13)10-20(26)24-18(22(27)28)12-31-11-15-6-4-3-5-7-15/h3-9,18,25H,10-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1
• InChIKey: SJHIKMYEXXOZJT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164255717
• PubChem CID: 6851180

CALCULATED PROPERTIES

• Acid pKa: 3.5418165
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3799592
• LogD (pH = 7.4): -0.09201483
• Log P: 3.332225
• Molar Refractivity: 117.8127 cm^3
• Polarizability: 45.36818 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