(2S)-2-[(2H2)amino]-3-[(2H2)carbamoyl](2H3)propan(2H)oic acid

• ChemBase ID: 135602
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: [C@@H](C(=O)O)(CC(=O)N)N
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(^2H₂)amino]-3-[(^2H₂)carbamoyl](^2H₃)propan(^2H)oic acid
• IUPAC Traditional name: (2S)-2-[(^2H₂)amino]-3-[(^2H₂)carbamoyl](^2H₃)propan(^2H)oic acid
• Synonyms: L-Asparagine-d8; L-天冬酰胺-d8

Database IDs

• MDL Number: MFCD09842695
• PubChem SID: 162229876
• PubChem CID: 71309330

CALCULATED PROPERTIES

• Acid pKa: 1.9985425
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2879124
• LogD (pH = 7.4): -4.3236184
• Log P: -4.287831
• Molar Refractivity: 28.3549 cm^3
• Polarizability: 11.739137 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 °C (dec.)
• Mass Shift: M+8

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 140.01 by atom % calculation
• Linear Formula: D2NCOCD2CD(ND2)CO2D

DETAILS

Sigma Aldrich - 672947

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.