2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid

• ChemBase ID: 183087
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: N(C(=O)C(NC(=O)OCc1ccccc1)CCC(=O)N)C(C(=O)O)C(C)C
• Canonical SMILES: NC(=O)CCC(C(=O)NC(C(=O)O)C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H25N3O6/c1-11(2)15(17(24)25)21-16(23)13(8-9-14(19)22)20-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)
• InChIKey: CZUIZHWORLDXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164238997
• PubChem CID: 3695607

CALCULATED PROPERTIES

• Acid pKa: 3.705157
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0190499
• LogD (pH = 7.4): -2.5286095
• Log P: 0.7747824
• Molar Refractivity: 95.0829 cm^3
• Polarizability: 37.370895 Å^3
• Polar Surface Area: 147.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds