(2S)-3-methyl-2-[2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]butanoic acid

• ChemBase ID: 216165
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C24H28N2O7/c1-10(2)21(23(29)30)26-18(28)9-25-17(27)8-15-13(5)20-16(33-24(15)31)7-11(3)19-12(4)14(6)32-22(19)20/h7,10,21H,8-9H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t21-/m0/s1
• InChIKey: ZMAWEYYSAUPMJC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164272075
• PubChem CID: 16406608

CALCULATED PROPERTIES

• Acid pKa: 3.8049905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5364755
• LogD (pH = 7.4): -1.026234
• Log P: 2.2338521
• Molar Refractivity: 119.6238 cm^3
• Polarizability: 46.762302 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