2-{2-[(2H2)amino](2H2)acetamido}(2H2)ethan(2H)oic acid

• ChemBase ID: 136443
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: C(C(=O)NCC(=O)O)N
• Canonical SMILES: NCC(=O)NCC(=O)O
• InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
• InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(^2H₂)amino](^2H₂)acetamido}(^2H₂)ethan(^2H)oic acid
• IUPAC Traditional name: {2-[(^2H₂)amino](^2H₂)acetamido}(^2H₂)ethan(^2H)oic acid
• Synonyms: Diglycine-d8 deuteriochloride; Glycine-glycine-d8 deuteriochloride; Glycyl-glycine-d8 deuteriochloride

Database IDs

• PubChem SID: 162230713
• PubChem CID: 71309816

CALCULATED PROPERTIES

• Acid pKa: 3.5200691
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.518133
• LogD (pH = 7.4): -4.5818744
• Log P: -4.5175953
• Molar Refractivity: 28.8069 cm^3
• Polarizability: 11.739137 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 177.36 by atom % calculation
• Linear Formula: ND2CD2CONDCD2COOD · DCl

DETAILS

Sigma Aldrich - 741078

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.