(2S,3S)-3-methyl-2-(2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-N-(propan-2-yl)pentanamide

• ChemBase ID: 216763
• Molecular Formular: C22H29N3O6
• Molecular Mass: 431.48216
• Monoisotopic Mass: 431.20563566
• SMILES: C(=O)([C@@H](NC(=O)CNC(=O)COc1cc2oc(=O)ccc2cc1)[C@H](CC)C)NC(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC(C)C)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C22H29N3O6/c1-5-14(4)21(22(29)24-13(2)3)25-18(26)11-23-19(27)12-30-16-8-6-15-7-9-20(28)31-17(15)10-16/h6-10,13-14,21H,5,11-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,26)/t14-,21-/m0/s1
• InChIKey: WVNCUCUJMSDSCA-QKKBWIMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-N-(propan-2-yl)pentanamide
• IUPAC Traditional name: (2S,3S)-N-isopropyl-3-methyl-2-(2-{2-[(2-oxochromen-7-yl)oxy]acetamido}acetamido)pentanamide

Database IDs

• PubChem SID: 164272673
• PubChem CID: 16406973

CALCULATED PROPERTIES

• Acid pKa: 11.937465
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9840496
• LogD (pH = 7.4): 0.9840386
• Log P: 0.98404974
• Molar Refractivity: 113.6802 cm^3
• Polarizability: 44.006737 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds