(2S)-5-amino-2-acetamidopentanoic acid

• ChemBase ID: 133191
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: CC(=O)N[C@@H](CCCN)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CCCN
• InChI: InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
• InChIKey: JRLGPAXAGHMNOL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-amino-2-acetamidopentanoic acid
• IUPAC Traditional name: N(2)-acetyl-L-ornithine
• Synonyms: Nα-Acetyl-L-ornithine

Database IDs

• CAS Number: 6205-08-9
• MDL Number: MFCD00065115
• PubChem SID: 24890789; 162227468
• PubChem CID: 439232

CALCULATED PROPERTIES

• Acid pKa: 3.8153846
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6062365
• LogD (pH = 7.4): -3.6002321
• Log P: -3.5996013
• Molar Refractivity: 42.6523 cm^3
• Polarizability: 16.951561 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - A3626

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. A3626.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.