(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 206120
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C18H21NO6S/c1-9-6-13(20)16-10(2)11(18(24)25-14(16)7-9)8-15(21)19-12(17(22)23)4-5-26-3/h6-7,12,20H,4-5,8H2,1-3H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: XOFZADVPEISQBQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262030
• PubChem CID: 6851441

CALCULATED PROPERTIES

• Acid pKa: 3.3086045
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.25024003
• LogD (pH = 7.4): -1.6850761
• Log P: 1.927397
• Molar Refractivity: 97.8623 cm^3
• Polarizability: 37.663063 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds