(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid hydrate

• ChemBase ID: 155546
• Molecular Formular: C7H15N3O5
• Molecular Mass: 221.2111
• Monoisotopic Mass: 221.1011706
• SMILES: C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN.O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)CCC(=O)N.O
• InChI: InChI=1S/C7H13N3O4.H2O/c8-3-6(12)10-4(7(13)14)1-2-5(9)11;/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14);1H2/t4-;/m0./s1
• InChIKey: KLFWVRQACSYLOH-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid hydrate
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid hydrate
• Synonyms: Glycyl-L-glutamine; Gly-Gln monohydrate; 甘氨酰-L-谷氨酰胺; Gly-Gln 一水合物

Database IDs

• CAS Number: 172669-64-6
• MDL Number: MFCD00150855
• PubChem SID: 24895200; 162249684
• PubChem CID: 24820180

CALCULATED PROPERTIES

• Acid pKa: 3.482786
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.109311
• LogD (pH = 7.4): -5.173401
• Log P: -5.108984
• Molar Refractivity: 45.9134 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 6
• 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

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C7H13N3O4 · H2O

DETAILS

Sigma Aldrich - G5149

Amino Acid Sequence
Gly-Gln
Application
Heat-stable substitute for glutamine in mammalian cell culture media.
Biochem/physiol Actions
An inhibitory neuropeptide.