(2S)-2-amino-3-carbamoyl(1-13C)propanoic acid

• ChemBase ID: 136529
• Molecular Formular: C4H8N2O3
• Molecular Mass: 133.11057484
• Monoisotopic Mass: 133.05684696
• SMILES: C([C@@H]([13C](=O)O)N)C(=O)N
• Canonical SMILES: NC(=O)C[C@@H]([13C](=O)O)N
• 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/i4+1
• InChIKey: DCXYFEDJOCDNAF-GZPBOPPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-carbamoyl(1-^1^3C)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-carbamoyl(1-^1^3C)propanoic acid
• Synonyms: (S)-2-Aminosuccinic acid 4-amide-13C; L-Aspartic acid 4-amide-13C; L-Asparagine-1-13C

Database IDs

• MDL Number: MFCD19687013
• PubChem SID: 162230799
• PubChem CID: 71309891

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: 235 °C (dec)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.10 by atom % calculation
• Linear Formula: H2NCOCH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 750824

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.