2-(4-carbamimidoylanilino)acetic acid

C9H11N3O2 — CID 22039938

IUPAC2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H11N3O2/c10-9(11)6-1-3-7(4-2-6)12-5-8(13)14/h1-4,12H,5H2,(H3,10,11)(H,13,14)
InChIKeyLXUXHIBNHAQIJI-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.47
Rot. Bonds4

About 2-(4-carbamimidoylanilino)acetic acid

2-(4-carbamimidoylanilino)acetic acid (PubChem CID 22039938) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)acetic acid
PubChem CID22039938
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H11N3O2/c10-9(11)6-1-3-7(4-2-6)12-5-8(13)14/h1-4,12H,5H2,(H3,10,11)(H,13,14)
InChIKeyLXUXHIBNHAQIJI-UHFFFAOYSA-N
XLogP0.47
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)acetic acid (CID 22039938) is 2-(4-carbamimidoylanilino)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)acetic acid is [H]/N=C(\N)c1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)acetic acid?
The InChIKey is LXUXHIBNHAQIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-9(11)6-1-3-7(4-2-6)12-5-8(13)14/h1-4,12H,5H2,(H3,10,11)(H,13,14).
What are the key properties of 2-(4-carbamimidoylanilino)acetic acid?
2-(4-carbamimidoylanilino)acetic acid has a molecular weight of 193.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)acetic acid is sourced from PubChem (CID 22039938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).