(2S)-2-amino-5-(carbamoylamino)(5,5-2H2)pentanoic acid

• ChemBase ID: 136554
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: C(CC[C@@H](C(=O)O)N)NC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
• InChIKey: RHGKLRLOHDJJDR-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(carbamoylamino)(5,5-^2H₂)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(carbamoylamino)(5,5-^2H₂)pentanoic acid
• Synonyms: L-Citrulline-5,5-d2

Database IDs

• MDL Number: MFCD19443636
• PubChem SID: 162230824
• PubChem CID: 71309912

CALCULATED PROPERTIES

• Acid pKa: 2.2682476
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.9319353
• LogD (pH = 7.4): -3.9377463
• Log P: -3.9319577
• Molar Refractivity: 41.329 cm^3
• Polarizability: 16.298895 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D (partial deuteration at C4)
• Mol. Weight: mol wt 177.14 by atom % calculation
• Linear Formula: NH2CONHCD2(CH2)2CH(NH2)COOH

DETAILS

Sigma Aldrich - 741833

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.