2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanoic acid

• ChemBase ID: 180718
• Molecular Formular: C21H29N3O8
• Molecular Mass: 451.47026
• Monoisotopic Mass: 451.1954649
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H29N3O8/c1-21(2,3)32-17(26)11-15(18(27)23-14(19(28)29)9-10-16(22)25)24-20(30)31-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H2,22,25)(H,23,27)(H,24,30)(H,28,29)
• InChIKey: AVDPHNNOSOYOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanoic acid

Database IDs

• PubChem SID: 164236628
• PubChem CID: 3832053

CALCULATED PROPERTIES

• Acid pKa: 3.262226
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7733325
• LogD (pH = 7.4): -2.9885075
• Log P: 0.445329
• Molar Refractivity: 110.6974 cm^3
• Polarizability: 43.725254 Å^3
• Polar Surface Area: 174.12 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds