(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 205921
• Molecular Formular: C19H23NO7S
• Molecular Mass: 409.45342
• Monoisotopic Mass: 409.11952308
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)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)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H23NO7S/c1-10-11-7-15(25-2)16(26-3)9-14(11)27-19(24)12(10)8-17(21)20-13(18(22)23)5-6-28-4/h7,9,13H,5-6,8H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: GYZKXWIBDHSWKV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164261831
• PubChem CID: 1775363

CALCULATED PROPERTIES

• Acid pKa: 3.3447132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7381461
• LogD (pH = 7.4): -2.0140414
• Log P: 1.4021984
• Molar Refractivity: 103.7666 cm^3
• Polarizability: 40.35192 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