(2S)-2,4-diamino(1,2,3,4-13C4)butanoic acid

• ChemBase ID: 166799
• Molecular Formular: C4H10N2O2
• Molecular Mass: 122.10501935
• Monoisotopic Mass: 122.08764692
• SMILES: [13C@@H]([13CH2][13CH2]N)(N)[13C](=O)O
• Canonical SMILES: N[13C@H]([13C](=O)O)[13CH2][13CH2]N
• InChI: InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1/i1+1,2+1,3+1,4+1
• InChIKey: OGNSCSPNOLGXSM-AIJOIKIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,4-diamino(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-2,4-diamino(1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: (2S)-2,4-Diamino-butanoic Acid-13C4 Dihydrochloride; L-2,4-Diaminobutyric Acid-13C4 Dihydrochloride

Database IDs

• PubChem SID: 162260932
• PubChem CID: 71315884

CALCULATED PROPERTIES

• Acid pKa: 2.5466044
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.5032206
• LogD (pH = 7.4): -4.8438435
• Log P: -4.025544
• Molar Refractivity: 28.5639 cm^3
• Polarizability: 11.706662 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416252

Labelled S-enantiomer of 2,4-Diaminobutyric Acid. 2,4-Diaminobutyric Acid is a pharmacological tool and potential chiral building block. 2,4-Diaminobutyric Acid is also used as an internal standard for amino acid analysis. 2,4-Diaminobutyric Acid is als

REFERENCES

• Riordan, J.F. et al.: Methods Enzymol., 47, 31 (1977)
• Beart, P.M. et al.: Neurscience Lett., 5, 193 (1977)
• Ronquist, G. et al.: J. Cancer Res. Clin. Oncol., 96, 259 (1977)
• Solladie-Cavallo, A. et al.: Tetrahedron Lett., 30, 6011 (1977)