Citrulline

C₆H₁₃N₃O₃ — CID 9750

About Citrulline

Citrulline (PubChem CID 9750) has the molecular formula C₆H₁₃N₃O₃ and a molecular weight of 175.19 g/mol. Its IUPAC name is (2S)-2-amino-5-(carbamoylamino)pentanoic acid.

Molecular Properties

• Compound Name: Citrulline
• PubChem CID: 9750
• Molecular Formula: C₆H₁₃N₃O₃
• Molecular Weight: 175.19 g/mol
• Exact Mass: 175.10
• IUPAC Name: (2S)-2-amino-5-(carbamoylamino)pentanoic acid
• SMILES: NC(=O)NCCC[C@H](N)C(=O)O
• 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
• XLogP: -1.15
• TPSA: 118.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	175.19
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Citrulline?

The IUPAC name of Citrulline (CID 9750) is (2S)-2-amino-5-(carbamoylamino)pentanoic acid.

What is the SMILES notation for Citrulline?

The canonical SMILES for Citrulline is NC(=O)NCCC[C@H](N)C(=O)O.

What is the InChIKey of Citrulline?

The InChIKey is RHGKLRLOHDJJDR-BYPYZUCNSA-N. The full InChI is 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.

What are the key properties of Citrulline?

Citrulline has a molecular weight of 175.19 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Citrulline is sourced from PubChem (CID 9750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9750 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3103 — approved-drug record (CC BY-SA 4.0)

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