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

• ChemBase ID: 221166
• Molecular Formular: C20H25NO7S
• Molecular Mass: 423.48
• Monoisotopic Mass: 423.13517315
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C20H25NO7S/c1-11-12-5-7-15(26-2)18(27-3)17(12)28-20(25)13(11)6-8-16(22)21-14(19(23)24)9-10-29-4/h5,7,14H,6,8-10H2,1-4H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: VENPLWBPLDPMCA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277076
• PubChem CID: 42507290

CALCULATED PROPERTIES

• Acid pKa: 3.5439823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10261942
• LogD (pH = 7.4): -1.5150217
• Log P: 1.8467671
• Molar Refractivity: 108.3676 cm^3
• Polarizability: 42.183453 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds