(2S)-2-amino-5-carbamimidamido(5-13C)pentanoic acid

• ChemBase ID: 136435
• Molecular Formular: C6H14N4O2
• Molecular Mass: 175.19361484
• Monoisotopic Mass: 175.11503055
• SMILES: C(C[C@@H](C(=O)O)N)[13CH2]NC(=N)N
• Canonical SMILES: NC(=N)N[13CH2]CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/i3+1
• InChIKey: ODKSFYDXXFIFQN-XEAVRLDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamido(5-^1^3C)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamido(5-^1^3C)pentanoic acid
• Synonyms: S-2-Amino-5-guanidinopentanoic acid-5-13C,4,4,5,5-d4; L-Arginine-5-13C,4,4,5,5-d4

Database IDs

• MDL Number: MFCD19687012
• PubChem SID: 162230705
• PubChem CID: 11321257

CALCULATED PROPERTIES

• Acid pKa: 2.4118378
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.0672293
• LogD (pH = 7.4): -4.8457246
• Log P: -3.1559374
• Molar Refractivity: 53.9231 cm^3
• Polarizability: 16.904032 Å^3
• Polar Surface Area: 125.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 °C (dec.)(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 179.09 by atom % calculation
• Linear Formula: H2NC(=NH)NH13CD2CD2CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 748617

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.