(2S)-2-[(2H2)amino]-3-[(2H2,15N)carbamoyl](2H3)propan(2H)oic acid

• ChemBase ID: 136692
• Molecular Formular: C4H8N2O3
• Molecular Mass: 134.1047378
• Monoisotopic Mass: 134.04756191
• SMILES: [C@@H](C(=O)O)(CC(=O)[15NH2])[15NH2]
• Canonical SMILES: [15NH2]C(=O)C[C@@H](C(=O)O)[15NH2]
• 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/i5+1,6+1
• InChIKey: DCXYFEDJOCDNAF-SFTAQFDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(^2H₂)amino]-3-[(^2H₂,^1^5N)carbamoyl](^2H₃)propan(^2H)oic acid
• IUPAC Traditional name: (2S)-2-[(^2H₂)amino]-3-[(^2H₂,^1^5N)carbamoyl](^2H₃)propan(^2H)oic acid
• Synonyms: L-Asparagine-15N2,d8 monodeuterate; L-天冬酰胺-15N2,d8 单氘化合物

Database IDs

• PubChem SID: 162230962
• PubChem CID: 16217724

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: 233-235 °C(lit.)
• Optical Rotation: [α]20/D +31.5°, c = 1 in 1 M HCl
• Mass Shift: M+10

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 161.94 by atom % calculation
• Linear Formula: D215NCOCD2CD(15ND2)CO2D · D2O

DETAILS

Sigma Aldrich - 570745

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.