(2S)-2-[(2H2)amino](2H3)butanedi(2H)oic acid

• ChemBase ID: 135623
• Molecular Formular: C4H7NO4
• Molecular Mass: 133.10268
• Monoisotopic Mass: 133.03750771
• SMILES: [C@@H](C(=O)O)(CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N
• 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
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(^2H₂)amino](^2H₃)butanedi(^2H)oic acid
• IUPAC Traditional name: (2S)-2-[(^2H₂)amino](^2H₃)butanedi(^2H)oic acid
• Synonyms: L-Aspartic acid-d7; L-天冬氨酸-d7

Database IDs

• MDL Number: MFCD10566980
• PubChem SID: 162229896
• PubChem CID: 71309340

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: 11.342853 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.)
• Optical Rotation: [α]25/D +25.0°, c = 2 in 5 M HCl
• Mass Shift: M+7

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 140.01 by atom % calculation
• Linear Formula: DO2CCD2CD(ND2)CO2D

DETAILS

Sigma Aldrich - 673021

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.