(2R)-2-amino(3-13C)pentanedioic acid

• ChemBase ID: 145247
• Molecular Formular: C5H9NO4
• Molecular Mass: 148.12191484
• Monoisotopic Mass: 148.05651261
• SMILES: C([13CH2][C@@H](C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)C[13CH2][C@@H](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)/t3-/m0/s1/i1+1
• InChIKey: WHUUTDBJXJRKMK-AANACRNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino(3-^1^3C)pentanedioic acid
• IUPAC Traditional name: (2R)-2-amino(3-^1^3C)pentanedioic acid
• Synonyms: L-Glutamic acid-3-13C

Database IDs

• CAS Number: 115473-51-3
• MDL Number: MFCD00190316
• PubChem SID: 162239455; 24872516
• PubChem CID: 16213454

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: 205 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +31.0°, c = 2 in 5 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 148.12 by atom % calculation
• Linear Formula: HO2CCH213CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 490016

Packaging
100 mg in glass bottle
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.