2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid

C18H16F3N3O6 — CID 22038699

IUPAC2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H16F3N3O6/c19-18(20,21)30-11-5-6-13(29-8-14(25)26)12(7-11)15(17(27)28)24-10-3-1-9(2-4-10)16(22)23/h1-7,15,24H,8H2,(H3,22,23)(H,25,26)(H,27,28)
InChIKeyXTILDXOJTSORNV-UHFFFAOYSA-N
MW427.34 g/mol
LogP2.57
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 22038699) has the molecular formula C18H16F3N3O6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID22038699
Molecular FormulaC18H16F3N3O6
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C18H16F3N3O6/c19-18(20,21)30-11-5-6-13(29-8-14(25)26)12(7-11)15(17(27)28)24-10-3-1-9(2-4-10)16(22)23/h1-7,15,24H,8H2,(H3,22,23)(H,25,26)(H,27,28)
InChIKeyXTILDXOJTSORNV-UHFFFAOYSA-N
XLogP2.57
TPSA154.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
CID 22039097
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22038752
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
5-[[3-(4-carbamimidoylphenoxy)-2-oxopropyl]amino]-2-(carboxymethoxy)benzoic acid
CID 143092789
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
(2S)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxyphenyl]acetic acid
CID 70003204

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid (CID 22038699) is 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OC(F)(F)F)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is XTILDXOJTSORNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6/c19-18(20,21)30-11-5-6-13(29-8-14(25)26)12(7-11)15(17(27)28)24-10-3-1-9(2-4-10)16(22)23/h1-7,15,24H,8H2,(H3,22,23)(H,25,26)(H,27,28).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 427.34 g/mol, XLogP of 2.57, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 22038699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).