(2R)-3-(benzylsulfanyl)-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 204654
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H25NO6S/c1-14-9-19(22-15(2)16(3)24(29)31-20(22)10-14)30-11-21(26)25-18(23(27)28)13-32-12-17-7-5-4-6-8-17/h4-10,18H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: BLEVSQZIXYSZQD-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260564
• PubChem CID: 1769298

CALCULATED PROPERTIES

• Acid pKa: 3.3575218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7036399
• LogD (pH = 7.4): 0.41850767
• Log P: 3.8317754
• Molar Refractivity: 122.1132 cm^3
• Polarizability: 47.27372 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds