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

• ChemBase ID: 206857
• Molecular Formular: C19H23NO7S
• Molecular Mass: 409.45342
• Monoisotopic Mass: 409.11952308
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)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(OC)cc(c2)OC
• InChI: InChI=1S/C19H23NO7S/c1-10-12(9-16(21)20-13(18(22)23)5-6-28-4)19(24)27-15-8-11(25-2)7-14(26-3)17(10)15/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: DROQCLYNPVLJHR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262767
• PubChem CID: 1777401

CALCULATED PROPERTIES

• Acid pKa: 3.21896
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8572688
• LogD (pH = 7.4): -2.0398495
• Log P: 1.4021984
• Molar Refractivity: 103.7666 cm^3
• Polarizability: 40.352646 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