2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid

C10H12FN3O2 — CID 82253274

IUPAC2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)C(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O2/c1-5(10(15)16)14-8-3-2-6(9(12)13)4-7(8)11/h2-5,14H,1H3,(H3,12,13)(H,15,16)
InChIKeyZCSGYVPNQGGZSQ-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.99
Rot. Bonds4

About 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid

2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid (PubChem CID 82253274) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
PubChem CID82253274
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(C)C(=O)O)c(F)c1
InChIInChI=1S/C10H12FN3O2/c1-5(10(15)16)14-8-3-2-6(9(12)13)4-7(8)11/h2-5,14H,1H3,(H3,12,13)(H,15,16)
InChIKeyZCSGYVPNQGGZSQ-UHFFFAOYSA-N
XLogP0.99
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.99
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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Related Compounds

3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
CID 82253267
propan-2-yl N-[(4-carbamimidoyl-2-fluorophenyl)sulfamoyl]carbamate
CID 114467559
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
CID 54950945
4-(cyclopentylamino)-3-fluorobenzenecarboximidamide;hydrochloride
CID 82253246
4-(cyclopropylsulfamoylamino)-3-fluorobenzenecarboximidamide
CID 114813590
2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
CID 61478178
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
3-fluoro-4-(3-methoxyanilino)benzenecarboximidamide
CID 82240745
methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
2-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 140981325

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid?
The IUPAC name of 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid (CID 82253274) is 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid.
What is the SMILES notation for 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid?
The canonical SMILES for 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid is [H]/N=C(\N)c1ccc(NC(C)C(=O)O)c(F)c1.
What is the InChIKey of 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid?
The InChIKey is ZCSGYVPNQGGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-5(10(15)16)14-8-3-2-6(9(12)13)4-7(8)11/h2-5,14H,1H3,(H3,12,13)(H,15,16).
What are the key properties of 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid?
2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid has a molecular weight of 225.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid is sourced from PubChem (CID 82253274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).