2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 69592
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)(C(C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)
• InChIKey: QVHJQCGUWFKTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-DL-Ala-OH; 2-[(tert-butoxycarbonyl)amino]propanoic acid

Database IDs

• CAS Number: 3744-87-4; 3303-84-2
• MDL Number: MFCD00063124
• PubChem SID: 162035318
• PubChem CID: 268471

CALCULATED PROPERTIES

• Acid pKa: 3.9908156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6049154
• LogD (pH = 7.4): -2.2509282
• Log P: 0.91338605
• Molar Refractivity: 45.3703 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%