(2S)-2-amino-4-carbamoylbutanoic acid

• ChemBase ID: 151420
• Molecular Formular: C5H10N2O3
• Molecular Mass: 147.1379089
• Monoisotopic Mass: 147.06617708
• SMILES: C(CC(=O)N)[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)[15NH2]
• InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i6+1
• InChIKey: ZDXPYRJPNDTMRX-OGWWSMAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-carbamoylbutanoic acid
• IUPAC Traditional name: L-glutamine
• Synonyms: L-Glutamine-(amine-15N)

Database IDs

• CAS Number: 80143-57-3
• MDL Number: MFCD00084215
• PubChem SID: 162245574; 24872213
• PubChem CID: 11789351

CALCULATED PROPERTIES

• Acid pKa: 2.1473022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.001106
• LogD (pH = 7.4): -4.0058823
• Log P: -4.0011334
• Molar Refractivity: 33.1099 cm^3
• Polarizability: 13.317601 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +33.0°, c = 2 in 5 M HCl
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 147.13 by atom % calculation
• Linear Formula: H2NCO(CH2)2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 486809

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.