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

• ChemBase ID: 44825
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)(NC(C(=O)O)CC)OC(C)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
• InChIKey: PNFVIPIQXAIUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: 2-[(tert-Butoxycarbonyl)amino]butanoic acid; 2-{[(tert-butoxy)carbonyl]amino}butanoic acid; 2-[(tert-Butoxycarbonyl)amino]butanoic acid; 2-Aminobutanoic acid, N-BOC protected; Boc-L-2-Aminobutyric acid

Database IDs

• CAS Number: 77284-64-1; 34306-42-8
• MDL Number: MFCD00037267; MFCD00270358
• PubChem SID: 162049588
• PubChem CID: 333522

CALCULATED PROPERTIES

• Acid pKa: 4.0679903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.008416043
• LogD (pH = 7.4): -1.6828755
• Log P: 1.4359084
• Molar Refractivity: 49.8943 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.701

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%