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

• ChemBase ID: 38389
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H](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)/t5-/m0/s1
• InChIKey: QVHJQCGUWFKTSE-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-L-Alanine; Boc-Ala-OH; N-Boc-L-alanine; (2S)-2-[(tert-Butoxycarbonyl)amino]propanoic acid; L-Alanine, N-BOC protected; N-α-t-BOC-L-ALANINE; N-Alpha-t-Boc-L-alanine; N-(tert-Butoxycarbonyl)-L-alanine; Boc-L-alanine; Boc-Ala-OH; N-(tert-Butoxycarbonyl)-L-alanine-12C3; L-Alanine-12C3, N-t-Boc derivative; Boc-Ala-OH-12C3; (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; N-Boc-L-丙氨酸; N-(叔丁氧羰基)-L-丙氨酸; Boc-L-丙氨酸

Database IDs

• CAS Number: 15761-38-3
• EC Number: 239-847-8
• MDL Number: MFCD00037225
• Beilstein Number: 1726365
• PubChem SID: 24849374; 161001696; 24848160; 24872787
• PubChem CID: 85082

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

• Melting Point: 79-83 °C(lit.); 80-81°C; 80-84°C; 83 - 85°C
• Optical Rotation: [α]20/D -23°, c = 2 in acetic acid; [α]20/D -25±1°, c = 2% in acetic acid; -26 (c=2 in acetic acid)
• Hydrophobicity(logP): 1.172

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC); ≥99.0% (TLC); 95%; 98%; 98+%
• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 189.18 by atom % calculation
• Linear Formula: 12CH312CH(NH-Boc)12CO2H; CH3CH[NHCO2C(CH3)3]CO2H

DETAILS

MP Biomedicals - 02101053

Crystalline

Sigma Aldrich - 134511

Packaging
25 g in glass bottle

Sigma Aldrich - 492884

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 15380

Packaging
5, 25, 100 g in glass bottle