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

• ChemBase ID: 136994
• Molecular Formular: C4H10N2O4
• Molecular Mass: 151.1266089
• Monoisotopic Mass: 151.0610917
• SMILES: C([C@@H](C(=O)O)[15NH2])C(=O)N.O
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)[15NH2].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/i5+1
• InChIKey: RBMGJIZCEWRQES-USBYOXAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: L-asparagine hydrate
• Synonyms: L-Asparagine-(amine-15N) monohydrate

Database IDs

• CAS Number: 287484-30-4
• MDL Number: MFCD01075623
• PubChem SID: 24872510; 162231260
• PubChem CID: 16213449

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: H2NCOCH2CH(15NH2)CO2H · H2O

DETAILS

Sigma Aldrich - 489964

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.