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

• ChemBase ID: 139537
• Molecular Formular: C4H10N2O4
• Molecular Mass: 154.10381935
• Monoisotopic Mass: 154.07747616
• SMILES: [13CH2]([13C@@H]([13C](=O)O)N)[13C](=O)N.O
• Canonical SMILES: N[13C](=O)[13CH2][13C@@H]([13C](=O)O)N.O
• InChI: InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i1+1,2+1,3+1,4+1
• InChIKey: RBMGJIZCEWRQES-KFYBRNFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01075532
• PubChem SID: 162233785; 24881228
• PubChem CID: 16217398

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: 233-235 °C(lit.)
• Optical Rotation: [α]25/D +31.5°, c = 1 in 1 M HCl
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 154.02 by atom % calculation
• Linear Formula: H2N13CO13CH213CH(NH2)13CO2H · H2O

DETAILS

Sigma Aldrich - 588695

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.