2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid

• ChemBase ID: 150825
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CC(C)(C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: QKVCSJBBYNYZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoic acid
• Synonyms: Z-2-Methylalanine; Z-Aib-OH; 2-(((Benzyloxy)carbonyl)aMino)-2-Methylpropanoic acid; Z-2-甲基丙氨酸

Database IDs

• CAS Number: 15030-72-5
• MDL Number: MFCD00004190
• Beilstein Number: 2218009
• PubChem SID: 162244985; 24863089
• PubChem CID: 294936

CALCULATED PROPERTIES

• Acid pKa: 3.78648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30141065
• LogD (pH = 7.4): -1.251874
• Log P: 2.0166655
• Molar Refractivity: 60.8906 cm^3
• Polarizability: 23.83063 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (TLC); 97%
• Grade: purum; technical grade
• Linear Formula: C6H5CH2O2CNHC(CH3)2CO2H

DETAILS

Sigma Aldrich - 370940

Packaging
5 g in glass bottle