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

• ChemBase ID: 206336
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C27H26N2O7/c1-14(2)25(26(32)33)29-24(31)12-28-23(30)10-18-15(3)17-9-19-20(16-7-5-4-6-8-16)13-35-21(19)11-22(17)36-27(18)34/h4-9,11,13-14,25H,10,12H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t25-/m0/s1
• InChIKey: HWYJSLWGTJWCQX-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262246
• PubChem CID: 1807476

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9572967
• LogD (pH = 7.4): -0.60541314
• Log P: 2.6546733
• Molar Refractivity: 129.5279 cm^3
• Polarizability: 52.368896 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds