methyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate

• ChemBase ID: 215315
• Molecular Formular: C23H43N3O6
• Molecular Mass: 457.60402
• Monoisotopic Mass: 457.31518611
• SMILES: N(C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C)[C@@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C23H43N3O6/c1-13(2)11-16(20(28)26-18(15(5)6)21(29)31-10)24-19(27)17(12-14(3)4)25-22(30)32-23(7,8)9/h13-18H,11-12H2,1-10H3,(H,24,27)(H,25,30)(H,26,28)/t16-,17-,18-/m1/s1
• InChIKey: WAJQVCFLOCAXOP-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate
• IUPAC Traditional name: methyl (2R)-2-[(2R)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoate

Database IDs

• PubChem SID: 164271225
• PubChem CID: 16405919

CALCULATED PROPERTIES

• Acid pKa: 12.070861
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3819575
• LogD (pH = 7.4): 3.3819494
• Log P: 3.3819578
• Molar Refractivity: 121.077 cm^3
• Polarizability: 48.231186 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds