(2S,3S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methylpentanoic acid

• ChemBase ID: 207704
• Molecular Formular: C26H28N2O8
• Molecular Mass: 496.50912
• Monoisotopic Mass: 496.18456587
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)C
• InChI: InChI=1S/C26H28N2O8/c1-4-15(2)25(26(32)33)28-22(29)13-27-23(30)14-35-18-9-10-19-20(12-24(31)36-21(19)11-18)16-5-7-17(34-3)8-6-16/h5-12,15,25H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,32,33)/t15-,25-/m0/s1
• InChIKey: LQKWEGDBQPZZOO-MQNRADLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263614
• PubChem CID: 16401903

CALCULATED PROPERTIES

• Acid pKa: 3.678008
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.2494091
• LogD (pH = 7.4): -1.2447488
• Log P: 2.0694606
• Molar Refractivity: 137.8098 cm^3
• Polarizability: 49.903763 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds