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

• ChemBase ID: 213228
• Molecular Formular: C23H30N2O8S
• Molecular Mass: 494.5579
• Monoisotopic Mass: 494.17228693
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(C(=O)N[C@H](C(=O)O)CCSC)CC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC)CC
• InChI: InChI=1S/C23H30N2O8S/c1-6-15(21(27)25-16(22(28)29)7-8-34-5)24-19(26)11-14-12(2)20-17(32-4)9-13(31-3)10-18(20)33-23(14)30/h9-10,15-16H,6-8,11H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t15?,16-/m0/s1
• InChIKey: IXNFAEJADGPQSR-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269138
• PubChem CID: 16404934

CALCULATED PROPERTIES

• Acid pKa: 3.892157
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.22505455
• LogD (pH = 7.4): -1.8294308
• Log P: 1.3882018
• Molar Refractivity: 125.588 cm^3
• Polarizability: 48.95118 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds