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

• ChemBase ID: 199294
• Molecular Formular: C21H19NO6S
• Molecular Mass: 413.44366
• Monoisotopic Mass: 413.09330833
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C21H19NO6S/c23-15-6-7-16-14(9-20(25)28-18(16)10-15)8-19(24)22-17(21(26)27)12-29-11-13-4-2-1-3-5-13/h1-7,9-10,17,23H,8,11-12H2,(H,22,24)(H,26,27)/t17-/m0/s1
• InChIKey: HUKWUYRJEKGMFU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255204
• PubChem CID: 6351322

CALCULATED PROPERTIES

• Acid pKa: 3.4836385
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.41351703
• LogD (pH = 7.4): -1.1126735
• Log P: 2.423253
• Molar Refractivity: 108.4144 cm^3
• Polarizability: 41.771767 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