(2S)-2-amino-5-(carbamoylamino)(4,4,5,5-2H4)pentanoic acid

• ChemBase ID: 134550
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: C(C[C@@H](C(=O)O)N)CNC(=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)(4,4,5,5-^2H₄)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(carbamoylamino)(4,4,5,5-^2H₄)pentanoic acid
• Synonyms: L-Citrulline-4,4,5,5-d4; L-瓜氨酸-4,4,5,5-d4

Database IDs

• EC Number: 206-759-6
• MDL Number: MFCD09842626
• PubChem SID: 162228826
• PubChem CID: 71308811

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

• Melting Point: 216-218 °C (dec.)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 179.13 by atom % calculation
• Empirical Formula (Hill Notation): C6D4H9N3O3

DETAILS

Sigma Aldrich - 578886

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.