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

• ChemBase ID: 206605
• Molecular Formular: C25H26N2O7
• Molecular Mass: 466.48314
• Monoisotopic Mass: 466.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)c1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C25H26N2O7/c1-3-15(2)24(25(31)32)27-21(28)13-26-22(29)14-33-17-9-10-18-19(16-7-5-4-6-8-16)12-23(30)34-20(18)11-17/h4-12,15,24H,3,13-14H2,1-2H3,(H,26,29)(H,27,28)(H,31,32)/t15-,24-/m0/s1
• InChIKey: BEGSKRDNRQUKSN-OWJWWREXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164262515
• PubChem CID: 1776105

CALCULATED PROPERTIES

• Acid pKa: 3.6779075
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.40698335
• LogD (pH = 7.4): -1.0871166
• Log P: 2.2271318
• Molar Refractivity: 131.3466 cm^3
• Polarizability: 47.36206 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