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

• ChemBase ID: 134701
• Molecular Formular: C8H15NO4
• Molecular Mass: 192.18696451
• Monoisotopic Mass: 192.11017248
• SMILES: CC(C)(C)OC(=O)N[13C@@H]([13CH3])[13C](=O)O
• Canonical SMILES: [13CH3][13C@@H]([13C](=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/i1+1,5+1,6+1
• InChIKey: QVHJQCGUWFKTSE-QSNIDFQTSA-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-13C3,2,3,3,3-d4; L-Alanine-13C3, 2,3,3,3-d4, N-t-Boc derivative; Boc-Ala-OH-13C3, 2,3,3,3-d4; N-(tert-Butoxycarbonyl)-L-alanine-13C3,2,3,3,3-d4; N-(tert-Butoxycarbonyl)-L-alanine-13C3; L-Alanine-13C3, N-t-Boc derivative; Boc-Ala-OH-13C3; N-(-叔丁氧羰基)-L-丙氨酸-13C3,2,3,3,3-d4; L-丙氨酸-13C3, 2,3,3,3-d4, N-叔丁氧羰基衍生物; 叔丁氧羰基-L-丙氨酸-13C3, 2,3,3,3-d4; N-(-叔丁氧羰基)-L-丙氨酸-13C3,2,3,3,3-d4; N-(叔丁氧羰基)-L-丙氨酸-13C3; L-丙氨酸-13C3, N-叔丁氧羰基衍生物; 叔丁氧羰基-L-丙氨酸-13C3

Database IDs

• CAS Number: 335081-02-2; 1217445-26-5
• MDL Number: MFCD00190262; MFCD11656085
• PubChem SID: 24881133; 162228977
• PubChem CID: 16217363

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; 79-83 °C(lit.)
• Optical Rotation: [α]20/D -23°, c = 2 in acetic acid
• Mass Shift: M+3; M+7

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 192.16 by atom % calculation; mol wt 196.061 (atom % calculation)
• Linear Formula: 13CD313CD(NH-Boc)13CO2H; 13CH313CH(NH-Boc)13CO2H

DETAILS

Sigma Aldrich - 586749

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 - 702617

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.