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

• ChemBase ID: 133021
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)C[C@@H](C(=O)NCC(=O)NCC(=O)O)N
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)NCC(=O)O)N)C
• InChI: InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1
• InChIKey: VWHGTYCRDRBSFI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2S)-2-amino-4-methylpentanamido]acetamido}acetic acid
• IUPAC Traditional name: glycine, N-(N-L-leucylglycyl)-
• Synonyms: L-Leucyl-glycyl-glycine; Leu-Gly-Gly

Database IDs

• CAS Number: 1187-50-4
• EC Number: 214-698-1
• MDL Number: MFCD00065942
• Beilstein Number: 1728928
• PubChem SID: 24896460; 162227298
• PubChem CID: 70910

CALCULATED PROPERTIES

• Acid pKa: 3.3893163
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.800059
• LogD (pH = 7.4): -3.8658917
• Log P: -3.800221
• Molar Refractivity: 59.7779 cm^3
• Polarizability: 23.725344 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• 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

Pharmacology Properties

• Gene Information: human ... SLC15A1(6564)

DETAILS

Sigma Aldrich - L9750

Amino Acid Sequence
Leu-Gly-Gly
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. L9750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.