(2S)-2-(2-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase ID: 205349
• Molecular Formular: C27H30N2O7
• Molecular Mass: 494.5363
• Monoisotopic Mass: 494.20530131
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H30N2O7/c1-15(2)25(26(32)33)29-22(30)13-28-23(31)14-35-20-10-16(3)11-21-24(20)17(4)19(27(34)36-21)12-18-8-6-5-7-9-18/h5-11,15,25H,12-14H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t25-/m0/s1
• InChIKey: GPMMRLLQKFUEIU-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164261259
• PubChem CID: 1772793

CALCULATED PROPERTIES

• Acid pKa: 3.589322
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2304472
• LogD (pH = 7.4): -0.21063863
• Log P: 3.1361039
• Molar Refractivity: 131.5692 cm^3
• Polarizability: 50.964878 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds