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

• ChemBase ID: 204030
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)26(27(33)34)30-24(32)13-29-23(31)11-19-15(3)18-10-20-22(12-21(18)37-28(19)35)36-16(4)25(20)17-8-6-5-7-9-17/h5-10,12,14,26H,11,13H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: VSDVBHKQJAQVAW-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259940
• PubChem CID: 1767577

CALCULATED PROPERTIES

• Acid pKa: 3.80499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1568581
• LogD (pH = 7.4): -0.40585217
• Log P: 2.8542347
• Molar Refractivity: 134.6776 cm^3
• Polarizability: 54.130165 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