2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid

• ChemBase ID: 118835
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(NC(C(=O)O)C(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)11(12(16)17)15-13(18)19-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: NSVNKQLSGGKNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid
• Synonyms: N-[(benzyloxy)carbonyl]-3-methylvaline; 2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid

Database IDs

• CAS Number: 68222-59-3
• MDL Number: MFCD12671480
• PubChem SID: 162102973
• PubChem CID: 3401206

CALCULATED PROPERTIES

• Acid pKa: 3.9570458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.298633
• LogD (pH = 7.4): -0.33379126
• Log P: 2.8493955
• Molar Refractivity: 69.571 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.955
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%; 95+%