(2S)-2-amino-4-carbamoyl(2H5)butanoic acid

• ChemBase ID: 135032
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: [C@@H](C(=O)O)(CCC(=O)N)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)N
• 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
• InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-carbamoyl(^2H₅)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-carbamoyl(^2H₅)butanoic acid
• Synonyms: L-Glutamine-2,3,3,4,4-d5; L-谷氨酰胺-2,3,3,4,4-d5

Database IDs

• MDL Number: MFCD00144600
• PubChem SID: 162229307
• PubChem CID: 15560193

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+5

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 151.08 by atom % calculation
• Linear Formula: H2NCO(CD2)2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 616303

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.