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

• ChemBase ID: 207634
• Molecular Formular: C26H32N2O7
• Molecular Mass: 484.54148
• Monoisotopic Mass: 484.22095137
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H32N2O7/c1-12(2)21(24(31)32)28-20(30)10-27-19(29)9-16-13(3)15-8-17-18(26(5,6)7)11-34-22(17)14(4)23(15)35-25(16)33/h8,11-12,21H,9-10H2,1-7H3,(H,27,29)(H,28,30)(H,31,32)/t21-/m0/s1
• InChIKey: YDCGFDZYFBYGDW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{3-tert-butyl-5,9-dimethyl-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-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164263544
• PubChem CID: 1780423

CALCULATED PROPERTIES

• Acid pKa: 3.80499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.368549
• LogD (pH = 7.4): -0.19416189
• Log P: 3.0659256
• Molar Refractivity: 128.0988 cm^3
• Polarizability: 50.505627 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