(2S)-2-{[(tert-butoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase ID: 138782
• Molecular Formular: C8H15NO4
• Molecular Mass: 193.18037341
• Monoisotopic Mass: 193.10720737
• SMILES: CC(C)(C)OC(=O)[15NH][13C@@H]([13CH3])[13C](=O)O
• Canonical SMILES: [13CH3][13C@@H]([13C](=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/i1+1,5+1,6+1,9+1
• InChIKey: QVHJQCGUWFKTSE-ZFTJLPTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino](1,2,3-^1^3C₃)propanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-alanine-13C3,15N; L-Alanine-13C3,15N, N-t-Boc derivative; Boc-Ala-OH-13C3,15N

Database IDs

• MDL Number: MFCD00209685
• PubChem SID: 162233033; 24872141
• PubChem CID: 16213306

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+4

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 193.13 by atom % calculation
• Linear Formula: 13CH313CH(15NH-Boc)13CO2H

DETAILS

Sigma Aldrich - 485837

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.