(2S)-2-amino-3-(15N)carbamoylpropanoic acid

• ChemBase ID: 142068
• Molecular Formular: C4H8N2O3
• Molecular Mass: 134.1047378
• Monoisotopic Mass: 134.04756191
• SMILES: C([C@@H](C(=O)O)[15NH2])C(=O)[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-amino-3-(^1^5N)carbamoylpropanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(^1^5N)carbamoylpropanoic acid
• Synonyms: L-Asparagine-15N2; L-Asparagine-15N2,d8; L-天冬酰胺-15N2; L-天冬酰胺-15N2,d8

Database IDs

• CAS Number: 748757-99-5
• MDL Number: MFCD06798072; MFCD00084198
• PubChem SID: 24883158; 162236299; 24882795
• PubChem CID: 16213311

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: 11.510928 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.)(lit.)
• Mass Shift: M+10; M+2

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 134.10 by atom % calculation; mol wt 141.95 by atom % calculation
• Linear Formula: D215NCOCD2CD(15ND2)CO2D; H215NCOCH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 641960

Packaging
250 mg in glass bottle
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.

Sigma Aldrich - 636673

Packaging
100 mg in glass bottle
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.