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

• ChemBase ID: 207358
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)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)oc(c1C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H26N2O7/c1-10(2)21(22(28)29)25-20(27)9-24-19(26)7-16-12(4)15-6-14-11(3)13(5)31-17(14)8-18(15)32-23(16)30/h6,8,10,21H,7,9H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t21-/m0/s1
• InChIKey: IXPUSTQCKVWLNJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263268
• PubChem CID: 1779498

CALCULATED PROPERTIES

• Acid pKa: 3.8049903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.023054086
• LogD (pH = 7.4): -1.5396564
• Log P: 1.7204307
• Molar Refractivity: 114.5826 cm^3
• Polarizability: 45.00168 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds