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

• ChemBase ID: 215253
• Molecular Formular: C28H28N2O7S
• Molecular Mass: 536.59612
• Monoisotopic Mass: 536.16172225
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)NCCC(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C28H28N2O7S/c1-16-18-12-20-21(17-6-4-3-5-7-17)15-36-23(20)14-24(18)37-28(35)19(16)13-25(31)30-22(9-11-38-2)27(34)29-10-8-26(32)33/h3-7,12,14-15,22H,8-11,13H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-/m0/s1
• InChIKey: BHEUBYQMHKRAGT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271163
• PubChem CID: 16405867

CALCULATED PROPERTIES

• Acid pKa: 4.1338096
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2741019
• LogD (pH = 7.4): -0.42176795
• Log P: 2.6556191
• Molar Refractivity: 142.3204 cm^3
• Polarizability: 57.271282 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds