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

• ChemBase ID: 210744
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)occ1c1ccc(cc1)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H28N2O7/c1-14(2)26(27(33)34)30-25(32)12-29-24(31)10-19-16(4)18-9-20-21(17-7-5-15(3)6-8-17)13-36-22(20)11-23(18)37-28(19)35/h5-9,11,13-14,26H,10,12H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t26-/m0/s1
• InChIKey: SHLGPEJVYTVBFP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164266654
• PubChem CID: 1793938

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4707181
• LogD (pH = 7.4): -0.09199176
• Log P: 3.1680946
• Molar Refractivity: 134.5691 cm^3
• Polarizability: 54.13091 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