(2S)-2-amino(5-13C)pentanedioic acid

• ChemBase ID: 137788
• Molecular Formular: C5H9NO4
• Molecular Mass: 148.12191484
• Monoisotopic Mass: 148.05651261
• SMILES: C(C[13C](=O)O)[C@@H](C(=O)O)N
• Canonical SMILES: O[13C](=O)CC[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/i4+1
• InChIKey: WHUUTDBJXJRKMK-MYXYCAHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(5-^1^3C)pentanedioic acid
• IUPAC Traditional name: (2S)-2-amino(5-^1^3C)pentanedioic acid
• Synonyms: L-Glutamic acid-5-13C

Database IDs

• CAS Number: 81202-00-8
• MDL Number: MFCD00144591
• PubChem SID: 162232049
• PubChem CID: 56845125

CALCULATED PROPERTIES

• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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

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: HO213CCH2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 492922

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.