2-amino(2,4,4-2H3)pentanedioic acid

• ChemBase ID: 136430
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(CC(C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
• InChIKey: WHUUTDBJXJRKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(2,4,4-^2H₃)pentanedioic acid
• IUPAC Traditional name: 2-amino(2,4,4-^2H₃)pentanedioic acid
• Synonyms: 2-Aminopentanedioic acid-2,4,4-d3; DL-Glutamic acid-2,4,4-d3

Database IDs

• MDL Number: MFCD00144175
• PubChem SID: 162230700
• PubChem CID: 71309806

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 31.2877 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec)(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.09 by atom % calculation
• Linear Formula: HO2CCD2CH2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 749435

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.