(2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

• ChemBase ID: 204658
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H28N2O7/c1-10(2)20(23(29)30)26-19(28)9-25-18(27)8-17-12(4)16-7-15-11(3)14(6)32-21(15)13(5)22(16)33-24(17)31/h7,10,20H,8-9H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: KZIQZVDQQZILKA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164260568
• PubChem CID: 1769318

CALCULATED PROPERTIES

• Polarizability: 46.761757 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.8049903
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5364755
• LogD (pH = 7.4): -1.0262346
• Log P: 2.2338521
• Molar Refractivity: 119.6238 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds