(2S)-2-amino-3-(15N)carbamoyl(,1,2,3-13C4)propanoic acid

• ChemBase ID: 139384
• Molecular Formular: C4H8N2O3
• Molecular Mass: 138.07535715
• Monoisotopic Mass: 138.06098126
• SMILES: [13CH2]([13C@@H]([13C](=O)O)[15NH2])[13C](=O)[15NH2]
• Canonical SMILES: [15NH2][13C](=O)[13CH2][13C@@H]([13C](=O)O)[15NH2]
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: DCXYFEDJOCDNAF-FLEDYEEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(^1^5N)carbamoyl(,1,2,3-^1^3C₄)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(^1^5N)carbamoyl(,1,2,3-^1^3C₄)propanoic acid
• Synonyms: L-Asparagine-13C4,15N2 monohydrate; L-Asparagine-13C4,15N2,d8; L-Asparagine-13C4,15N2; L-天冬酰胺-13C4,15N2 一水合物; L-天冬酰胺-13C4,15N2,d8; L-天冬酰胺-13C4,15N2

Database IDs

• MDL Number: MFCD05664359; MFCD06798071; MFCD01073445
• PubChem SID: 24883157; 24881991; 162233632; 24882790
• PubChem CID: 16217568

CALCULATED PROPERTIES

• Acid pKa: 1.9985425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2879124
• LogD (pH = 7.4): -4.3236184
• Log P: -4.287831
• Molar Refractivity: 28.3549 cm^3
• Polarizability: 11.510928 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 °C (dec.)(lit.); 233-235 °C(lit.)
• Optical Rotation: [α]25/D +31.5°, c = 1 in 1 M HCl
• Mass Shift: M+14; M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 137.96 by atom % calculation; mol wt 145.84 by atom % calculation; mol wt 155.98 by atom % calculation
• Linear Formula: D215N13CO13CD213CD(15ND2)13CO2D; H215N13CO13CH213CH(15NH2)13CO2H; H215N13CO13CH213CH(15NH2)13CO2H · H2O

DETAILS

Sigma Aldrich - 641952

Packaging
100 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.

Sigma Aldrich - 608157

Packaging
100, 500 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.

Sigma Aldrich - 636592

Packaging
100 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.