(2S)-2-amino-5-[(C-hydroxycarbonimidoyl)amino]pentanoic acid

• ChemBase ID: 797580
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: N[C@@H](CCCNC(=N)O)C(=O)O
• Canonical SMILES: OC(=N)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-[(C-hydroxycarbonimidoyl)amino]pentanoic acid
• IUPAC Traditional name: L(+)-citrulline
• Synonyms: L(+)-Citrulline

Database IDs

• CAS Number: 372-75-8

CALCULATED PROPERTIES

• Acid pKa: 0.011420835
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.6460447
• LogD (pH = 7.4): -4.651815
• Log P: -4.646039
• Molar Refractivity: 52.2656 cm^3
• Polarizability: 16.258945 Å^3
• Polar Surface Area: 119.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%