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

• ChemBase ID: 145612
• Molecular Formular: C8H15NO4
• Molecular Mass: 190.2024089
• Monoisotopic Mass: 190.09714286
• SMILES: C[C@@H](C(=O)O)[15NH]C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H](C(=O)O)[15NH]C(=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/i9+1
• InChIKey: QVHJQCGUWFKTSE-LBBOFACRSA-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: N-(tert-Butoxycarbonyl)-L-alanine-15N; L-Alanine-15N, N-t-Boc derivative; Boc-Ala-OH-15N

Database IDs

• CAS Number: 139952-87-7
• MDL Number: MFCD00084190
• PubChem SID: 24872506; 162239817
• PubChem CID: 12453846

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.)
• Optical Rotation: [α]20/D -23°, c = 2 in acetic acid
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 190.20 by atom % calculation
• Linear Formula: CH3CH(15NH-Boc)CO2H

DETAILS

Sigma Aldrich - 489913

Packaging
250 mg in glass bottle
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.