4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid

C23H25F3N4O5 — CID 140554230

IUPAC4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2cc(C(F)(F)F)ccc2OCCCC(=O)O)cc1
InChIInChI=1S/C23H25F3N4O5/c1-13(29-19(31)12-20(32)30-16-7-4-14(5-8-16)22(27)28)17-11-15(23(24,25)26)6-9-18(17)35-10-2-3-21(33)34/h4-9,11,13H,2-3,10,12H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyCFXORSVKRKKOBE-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.44
Rot. Bonds11

About 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid

4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 140554230) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID140554230
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2cc(C(F)(F)F)ccc2OCCCC(=O)O)cc1
InChIInChI=1S/C23H25F3N4O5/c1-13(29-19(31)12-20(32)30-16-7-4-14(5-8-16)22(27)28)17-11-15(23(24,25)26)6-9-18(17)35-10-2-3-21(33)34/h4-9,11,13H,2-3,10,12H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
InChIKeyCFXORSVKRKKOBE-UHFFFAOYSA-N
XLogP3.44
TPSA154.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid (CID 140554230) is 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2cc(C(F)(F)F)ccc2OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is CFXORSVKRKKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-13(29-19(31)12-20(32)30-16-7-4-14(5-8-16)22(27)28)17-11-15(23(24,25)26)6-9-18(17)35-10-2-3-21(33)34/h4-9,11,13H,2-3,10,12H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34).
What are the key properties of 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid?
4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 494.47 g/mol, XLogP of 3.44, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 140554230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).