2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid

C14H18F3N3O3 — CID 151448718

IUPAC2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid
SMILESCCOCC(C(=O)O)N(Cc1ccccc1)C(N)=NC(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-2-23-9-11(12(21)22)20(13(18)19-14(15,16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,18,19)(H,21,22)
InChIKeyPGAUMJFIKBPXGR-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.81
Rot. Bonds7

About 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid

2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid (PubChem CID 151448718) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid
PubChem CID151448718
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid
SMILESCCOCC(C(=O)O)N(Cc1ccccc1)C(N)=NC(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-2-23-9-11(12(21)22)20(13(18)19-14(15,16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,18,19)(H,21,22)
InChIKeyPGAUMJFIKBPXGR-UHFFFAOYSA-N
XLogP1.81
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(N'-methoxycarbamimidoyl)amino]-3-hydroxypropanoic acid
CID 151900231
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid
CID 174949307
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
CID 115536693
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid?
The IUPAC name of 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid (CID 151448718) is 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid.
What is the SMILES notation for 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid?
The canonical SMILES for 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid is CCOCC(C(=O)O)N(Cc1ccccc1)C(N)=NC(F)(F)F.
What is the InChIKey of 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid?
The InChIKey is PGAUMJFIKBPXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-2-23-9-11(12(21)22)20(13(18)19-14(15,16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,18,19)(H,21,22).
What are the key properties of 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid?
2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid has a molecular weight of 333.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[N'-(trifluoromethyl)carbamimidoyl]amino]-3-ethoxypropanoic acid is sourced from PubChem (CID 151448718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).