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

• ChemBase ID: 206396
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C23H26N2O7/c1-5-11(2)21(22(28)29)25-20(27)9-24-19(26)7-16-13(4)15-6-14-12(3)10-31-17(14)8-18(15)32-23(16)30/h6,8,10-11,21H,5,7,9H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t11-,21+/m1/s1
• InChIKey: XWTBWTYTBHPUJU-FIKIJFGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262306
• PubChem CID: 1807619

CALCULATED PROPERTIES

• Acid pKa: 3.8737924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33447242
• LogD (pH = 7.4): -1.2614983
• Log P: 1.965438
• Molar Refractivity: 114.0339 cm^3
• Polarizability: 45.07734 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