4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid

C12H12FIN2O4 — CID 146107271

IUPAC4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C12H12FIN2O4/c13-8-6-7(14)3-4-9(8)16-12(20)11(19)15-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyUEZKCLGOEZRXMF-UHFFFAOYSA-N
MW394.14 g/mol
LogP1.35
Rot. Bonds5

About 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid

4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid (PubChem CID 146107271) has the molecular formula C12H12FIN2O4 and a molecular weight of 394.14 g/mol. Its IUPAC name is 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid
PubChem CID146107271
Molecular FormulaC12H12FIN2O4
Molecular Weight394.14 g/mol
Exact Mass393.98
IUPAC Name4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C12H12FIN2O4/c13-8-6-7(14)3-4-9(8)16-12(20)11(19)15-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18)
InChIKeyUEZKCLGOEZRXMF-UHFFFAOYSA-N
XLogP1.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999475
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
CID 79766348
N'-(4-chloro-2-fluorophenyl)-N-pentyloxamide
CID 44999477
N'-(4-chloro-2-fluorophenyl)-N-(5-hydroxypentyl)oxamide
CID 124624749
N'-(4-chloro-2-fluorophenyl)-N-hexyloxamide
CID 47148084
N-(2-fluoro-4-iodophenyl)-2-phenylacetamide
CID 2993907
N-[3-(dimethylamino)propyl]-N'-(4-iodo-2-methylphenyl)oxamide
CID 47225107
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
N-(2-hydroxyethyl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516391
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485
N-(2-acetamidoethyl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 47226232
N'-(2,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7292792

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid (CID 146107271) is 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(=O)Nc1ccc(I)cc1F.
What is the InChIKey of 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid?
The InChIKey is UEZKCLGOEZRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2O4/c13-8-6-7(14)3-4-9(8)16-12(20)11(19)15-5-1-2-10(17)18/h3-4,6H,1-2,5H2,(H,15,19)(H,16,20)(H,17,18).
What are the key properties of 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid?
4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid has a molecular weight of 394.14 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoro-4-iodoanilino)-2-oxoacetyl]amino]butanoic acid is sourced from PubChem (CID 146107271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).