(2S)-2-amino(2-13C)butanedioic acid

• ChemBase ID: 135203
• Molecular Formular: C4H7NO4
• Molecular Mass: 135.08874374
• Monoisotopic Mass: 135.03789744
• SMILES: C([13C@@H](C(=O)O)[15NH2])C(=O)O
• Canonical SMILES: OC(=O)C[13C@@H](C(=O)O)[15NH2]
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i2+1,5+1
• InChIKey: CKLJMWTZIZZHCS-RFNQUSIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(2-^1^3C)butanedioic acid
• IUPAC Traditional name: (2S)-2-amino(2-^1^3C)butanedioic acid
• Synonyms: L-Aspartic acid-2-13C,15N; L-天冬氨酸-2-13C,15N

Database IDs

• MDL Number: MFCD00083896
• PubChem SID: 162229478
• PubChem CID: 71309148

CALCULATED PROPERTIES

• Acid pKa: 1.7025436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• Molar Refractivity: 26.5327 cm^3
• Polarizability: 10.896484 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +25.0°, c = 2 in 5 M HCl
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 135.07 by atom % calculation
• Linear Formula: HO2CCH213CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 607703

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.