(2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 206105
• Molecular Formular: C19H23NO7S
• Molecular Mass: 409.45342
• Monoisotopic Mass: 409.11952308
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C19H23NO7S/c1-10-11-5-6-14(25-2)17(26-3)16(11)27-19(24)12(10)9-15(21)20-13(18(22)23)7-8-28-4/h5-6,13H,7-9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: HKOAELMAMIPQSG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164262015
• PubChem CID: 1806805

CALCULATED PROPERTIES

• Acid pKa: 3.3608816
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72273594
• LogD (pH = 7.4): -2.0102775
• Log P: 1.4021984
• Molar Refractivity: 103.7666 cm^3
• Polarizability: 40.35429 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds