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

• ChemBase ID: 150437
• Molecular Formular: C4H10N2O4
• Molecular Mass: 151.1266089
• Monoisotopic Mass: 151.0610917
• SMILES: C([C@@H](C(=O)O)N)C(=O)[15NH2].O
• Canonical SMILES: [15NH2]C(=O)C[C@@H](C(=O)O)N.O
• InChI: InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i6+1
• InChIKey: RBMGJIZCEWRQES-UEFLAVRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(^1^5N)carbamoylpropanoic acid hydrate
• IUPAC Traditional name: (2S)-2-amino-3-(^1^5N)carbamoylpropanoic acid hydrate
• Synonyms: L-Asparagine-(amide-15N) monohydrate

Database IDs

• CAS Number: 204451-47-8
• PubChem SID: 162244598; 24872146
• PubChem CID: 16213308

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

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 151.12 by atom % calculation
• Linear Formula: H215NCOCH2CH(NH2)CO2H · H2O

DETAILS

Sigma Aldrich - 485896

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.