(2S)-2,5-diamino(1,2,3,4,5-13C5)pentanoic acid hydrochloride

• ChemBase ID: 175935
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 175.57201199
• Monoisotopic Mass: 175.07739932
• SMILES: [13C@@H]([13CH2][13CH2][13CH2][15NH2])([15NH2])[13C](=O)O.Cl
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][15NH2].Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: GGTYBZJRPHEQDG-DSNAFDLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• Synonyms: (S)-2,5-Diaminopentanoic Acid-13C5,15N2 Hydrochloride; L-Ornithine-13C5,15N2 Monohydrochloride; L-(+)-Ornithine-13C5,15N2 Monohydrochloride; (S)-α,δ-Diaminovaleric-13C5,15N2 Acid; 5-Amino-L-norvaline-13C5,15N2; L-Ornithine-13C5,15N2 Hydrochloride

Database IDs

• PubChem SID: 164231845
• PubChem CID: 71751344

CALCULATED PROPERTIES

• Acid pKa: 2.6664226
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.399376
• LogD (pH = 7.4): -5.4160175
• Log P: -3.6582875
• Molar Refractivity: 33.2085 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O695552

Labelled L-Ornithine (O695550). Non-essential amino acid for human development but is required intermediate in arginine biosynthesis. Found in virtually all vertebrate tissues as well as incorporated into proteins, such as tyrocidine. Isolation from chick

REFERENCES

• attori, D., et al.: J. Med. Chem., 50, 550 (2007)
• Gomez-Alonso, S., et al.: J. Agric. Food Chem., 55, 608 (2007)
• Subramaniam, R., et al.: Bioorg. Med. Chem. Lett., 18, 3333 (2007)