(2S,3R)-2-[2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-3-methylpentanoic acid

• ChemBase ID: 216376
• Molecular Formular: C24H31NO7
• Molecular Mass: 445.50544
• Monoisotopic Mass: 445.21005234
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2)C
• InChI: InChI=1S/C24H31NO7/c1-6-13(3)21(23(28)29)25-18(26)12-30-17-11-16-15(8-9-24(4,5)32-16)22-20(17)14(7-2)10-19(27)31-22/h10-11,13,21H,6-9,12H2,1-5H3,(H,25,26)(H,28,29)/t13-,21+/m1/s1
• InChIKey: BVOSPHPLOKYAIW-ASSNKEHSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272286
• PubChem CID: 16406740

CALCULATED PROPERTIES

• Acid pKa: 3.1530452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3458434
• LogD (pH = 7.4): 0.21377355
• Log P: 3.6671174
• Molar Refractivity: 117.3042 cm^3
• Polarizability: 45.6521 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds