(2S)-2-amino(3,3,4,4,5,5,6,6,6-2H9)hexanoic acid

• ChemBase ID: 175673
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: [C@@H](CCCC)(N)C(=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: LRQKBLKVPFOOQJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(3,3,4,4,5,5,6,6,6-^2H₉)hexanoic acid
• IUPAC Traditional name: (2S)-2-amino(3,3,4,4,5,5,6,6,6-^2H₉)hexanoic acid
• Synonyms: (S)-2-Aminohexanoic Acid-d9; (S)-Norleucine-d9; (S)-α-Aminohexanoic Acid-d9; 2-Aminocaproic Acid-d9; 2-Aminohexanoic Acid-d9; Caprine-d9; Glycoleucine-d9; L-(+)-Norleucine-d9; L-2-Aminohexanoic Acid-d9; NSC 10378-d9; NSC 74430-d9; Norleucine-d9; α-Aminocaproic Acid-d9; L-Norleucine-d9

Database IDs

• PubChem SID: 164231583
• PubChem CID: 71751222

CALCULATED PROPERTIES

• Acid pKa: 2.787851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4290233
• LogD (pH = 7.4): -1.431352
• Log P: -1.4286288
• Molar Refractivity: 34.2233 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N712002

Labelled Norleucine (N712000). A non-essential amino acid. Used as internal standard in amino acid analysis.

REFERENCES

• Robertson, D., et al.: Toxicol. Sci., 85 (2005)
• Pan, Z., et al.: Anal. Bioanal. Chem., 387, 525 ( 2007),