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

• ChemBase ID: 148774
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CC(C)(C(=O)O)N(C)C(=O)OCc1ccccc1
• Canonical SMILES: CN(C(C(=O)O)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4/c1-13(2,11(15)16)14(3)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16)
• InChIKey: QCDSXBNEBTVGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• Synonyms: Z-N,2-Dimethylalanine; Z-N-Me-Aib-OH; Z-N,2-二甲基丙氨酸

Database IDs

• CAS Number: 144332-60-5
• MDL Number: MFCD00191898
• Beilstein Number: 3347632
• PubChem SID: 24851570; 162242949
• PubChem CID: 736175

CALCULATED PROPERTIES

• Acid pKa: 3.8553674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59160036
• LogD (pH = 7.4): -0.99573636
• Log P: 2.2403414
• Molar Refractivity: 65.7873 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OCON(CH3)C(CH3)2CO2H

DETAILS

Sigma Aldrich - 192902

Packaging
1 g in glass bottle