2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid hydrate

• ChemBase ID: 119795
• Molecular Formular: C11H23NO5
• Molecular Mass: 249.30402
• Monoisotopic Mass: 249.15762284
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)OC(C)(C)C.O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)OC(C)(C)C)C.O
• InChI: InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2
• InChIKey: URQQEIOTRWJXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid hydrate
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid hydrate
• Synonyms: 2-((tert-butoxycarbonyl)amino)-4-methylpentanoic acid hydrate

Database IDs

• PubChem SID: 162107919
• PubChem CID: 16682082

CALCULATED PROPERTIES

• Acid pKa: 4.1984906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• Molar Refractivity: 59.0439 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O