2-amino(2H5)pentanedioic acid

• ChemBase ID: 134667
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(C(=O)O)CC(C(=O)O)N
• 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(^2H₅)pentanedioic acid
• IUPAC Traditional name: 2-amino(^2H₅)pentanedioic acid
• Synonyms: DL-Glutamic acid-2,3,3,4,4-d5; DL-谷氨酸-2,3,3,4,4-d5

Database IDs

• CAS Number: 14341-79-8
• MDL Number: MFCD01074021
• PubChem SID: 162228943
• PubChem CID: 56845948

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+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 152.11 by atom % calculation
• Linear Formula: HO2CCD2CD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 631973

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.