3-[(2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid

• ChemBase ID: 215263
• Molecular Formular: C25H30N2O7S
• Molecular Mass: 502.5799
• Monoisotopic Mass: 502.17737231
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)NCCC(=O)O)CCSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H30N2O7S/c1-12-15(4)33-22-14(3)23-17(10-16(12)22)13(2)18(25(32)34-23)11-20(28)27-19(7-9-35-5)24(31)26-8-6-21(29)30/h10,19H,6-9,11H2,1-5H3,(H,26,31)(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: LJSQKJRHHNTVSV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanamido]propanoic acid

Database IDs

• PubChem SID: 164271173
• PubChem CID: 16405876

CALCULATED PROPERTIES

• Acid pKa: 4.1338096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.85328054
• LogD (pH = 7.4): -0.8425895
• Log P: 2.234798
• Molar Refractivity: 132.4163 cm^3
• Polarizability: 51.660843 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds