3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C18H16F4N2O7 — CID 74982947

IUPAC3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)O)o2)c(F)c1
InChIInChI=1S/C16H15FN2O5.C2HF3O2/c1-8(15(20)21)6-10-3-5-13(23-10)16(22)24-12-4-2-9(14(18)19)7-11(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H3,18,19)(H,20,21);(H,6,7)
InChIKeyZWTRPHFFHBKODA-UHFFFAOYSA-N
MW448.33 g/mol
LogP2.82
Rot. Bonds6

About 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 74982947) has the molecular formula C18H16F4N2O7 and a molecular weight of 448.33 g/mol. Its IUPAC name is 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID74982947
Molecular FormulaC18H16F4N2O7
Molecular Weight448.33 g/mol
Exact Mass448.09
IUPAC Name3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)O)o2)c(F)c1
InChIInChI=1S/C16H15FN2O5.C2HF3O2/c1-8(15(20)21)6-10-3-5-13(23-10)16(22)24-12-4-2-9(14(18)19)7-11(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H3,18,19)(H,20,21);(H,6,7)
InChIKeyZWTRPHFFHBKODA-UHFFFAOYSA-N
XLogP2.82
TPSA163.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 74983039
(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 74983064
4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
CID 89048839
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-sulfopropanoic acid;2,2,2-trifluoroacetic acid
CID 74983048
1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90106657
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
CID 89048960
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 169428279
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 158669528

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 74982947) is 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)O)o2)c(F)c1.
What is the InChIKey of 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZWTRPHFFHBKODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5.C2HF3O2/c1-8(15(20)21)6-10-3-5-13(23-10)16(22)24-12-4-2-9(14(18)19)7-11(12)17;3-2(4,5)1(6)7/h2-5,7-8H,6H2,1H3,(H3,18,19)(H,20,21);(H,6,7).
What are the key properties of 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 448.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74982947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).