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

• ChemBase ID: 205862
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)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)occ1C(C)(C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H30N2O7/c1-12(2)22(23(30)31)27-21(29)10-26-20(28)8-15-13(3)14-7-16-17(25(4,5)6)11-33-18(16)9-19(14)34-24(15)32/h7,9,11-12,22H,8,10H2,1-6H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1
• InChIKey: YWUUJTWQUKBWTL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261772
• PubChem CID: 1775172

CALCULATED PROPERTIES

• Acid pKa: 3.80499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.85512763
• LogD (pH = 7.4): -0.7075839
• Log P: 2.5525043
• Molar Refractivity: 123.0576 cm^3
• Polarizability: 48.74408 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