2-[(2S)-2-amino-4-methylpentanamido]acetic acid

• ChemBase ID: 133269
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)O)N
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)N)C
• InChI: InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
• InChIKey: LESXFEZIFXFIQR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-4-methylpentanamido]acetic acid
• Synonyms: Leu-Gly; (S)-2-(2-AMino-4-MethylpentanaMido)acetic acid

Database IDs

• CAS Number: 686-50-0
• EC Number: 211-688-9
• MDL Number: MFCD00065940
• PubChem SID: 162227546; 24896525
• PubChem CID: 97364

CALCULATED PROPERTIES

• Acid pKa: 3.943141
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7002342
• LogD (pH = 7.4): -2.726365
• Log P: -2.6945624
• Molar Refractivity: 46.9744 cm^3
• Polarizability: 18.775614 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
• Storage Temperature: -20°C

Product Information

• Purity: 98%

DETAILS

Sigma Aldrich - L9625

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. L9625.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.