(2S)-2-[2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

• ChemBase ID: 204396
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)24(27(33)34)30-23(32)12-29-22(31)11-19-15(3)18-10-20-21(17-8-6-5-7-9-17)13-36-25(20)16(4)26(18)37-28(19)35/h5-10,13-14,24H,11-12H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t24-/m0/s1
• InChIKey: NUIUPKVBMXZLLO-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164260306
• PubChem CID: 1768606

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4707181
• LogD (pH = 7.4): -0.09199145
• Log P: 3.1680946
• Molar Refractivity: 134.5691 cm^3
• Polarizability: 54.132687 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds