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

• ChemBase ID: 39367
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: WCFJUSRQHZPVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-β-alanine; Boc-β-Ala-OH; Boc-beta -Ala-OH; Boc-b-Alanine; Boc-beta-Ala-OH; N-tert-Butoxycarbonyl-beta-alanine; N-Boc-beta-alanine; Boc-β-Ala-OH; N-t-BOC-β-ALANINE; 3-{[(tert-butoxy)carbonyl]amino}propanoic acid; 3-((tert-Butoxycarbonyl)aMino)propanoic acid; Boc-β-丙氨酸; N-Boc-β-丙氨酸

Database IDs

• CAS Number: 3303-84-2
• EC Number: 221-979-2
• MDL Number: MFCD00037291
• Beilstein Number: 1909986
• PubChem SID: 161002674; 24849377
• PubChem CID: 76809

CALCULATED PROPERTIES

• Acid pKa: 4.445136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5084576
• LogD (pH = 7.4): -2.2711692
• Log P: 0.5816346
• Molar Refractivity: 45.5758 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 73-76°C; 76-78 °C
• Hydrophobicity(logP): 0.935

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC); 95%; 97%; 98%; 99%
• Linear Formula: (CH3)3CO2CNHCH2CH2CO2H

DETAILS

MP Biomedicals - 02150480

Crystalline

Sigma Aldrich - 15382

Packaging
5, 25, 100 g in glass bottle