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

• ChemBase ID: 136519
• Molecular Formular: C6H13N3O3
• Molecular Mass: 176.17837484
• Monoisotopic Mass: 176.09904613
• SMILES: C(C[C@@H](C(=O)O)N)[13CH2]NC(=O)N
• Canonical SMILES: NC(=O)N[13CH2]CC[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/i3+1
• InChIKey: RHGKLRLOHDJJDR-XEAVRLDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(carbamoylamino)(5-^1^3C)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(carbamoylamino)(5-^1^3C)pentanoic acid
• Synonyms: S-2-Amino-5-ureidopentanoic-5-13C-4,4,5,5-d4 acid; L-Citrulline-5-13C,4,4,5,5-d4; (S)-2-Amino-5-ureidopentanoic acid-5-13C,5,5-d2; L-2-Amino-5-ureidovaleric acid-5-13C,5,5-d2; L-Citrulline-5-13C,5,5-d2

Database IDs

• MDL Number: MFCD19687014; MFCD19704775
• PubChem SID: 162230789
• PubChem CID: 71309881

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+3; M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP); 98% (CP)
• Isotopic Purity: 97 atom % D; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 180.07 by atom % calculation; mol wt 189.23 by atom % calculation
• Linear Formula: NH2CONH13CD2(CH2)2CH(NH2)COOH; NH2CONH13CD2CD2CH2CH(NH2)COOH

DETAILS

Sigma Aldrich - 734187

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.

Sigma Aldrich - 748935

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.