(2S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 213472
• Molecular Formular: C24H30N2O8
• Molecular Mass: 474.5036
• Monoisotopic Mass: 474.20021593
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H30N2O8/c1-12(2)21(23(30)31)26-17(27)10-25-18(28)11-32-16-9-15-14(6-7-24(4,5)34-15)22-20(16)13(3)8-19(29)33-22/h8-9,12,21H,6-7,10-11H2,1-5H3,(H,25,28)(H,26,27)(H,30,31)/t21-/m0/s1
• InChIKey: YPKACPZKZPTAFQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164269382
• PubChem CID: 16405067

CALCULATED PROPERTIES

• Acid pKa: 3.5887341
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.23352683
• LogD (pH = 7.4): -1.6742479
• Log P: 1.6726968
• Molar Refractivity: 120.9057 cm^3
• Polarizability: 46.92945 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds