3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

C19H17ClF3NO4 — CID 155695412

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H17ClF3NO4/c1-24(18(27)28-11-12-5-3-2-4-6-12)16(17(25)26)10-13-7-8-14(15(20)9-13)19(21,22)23/h2-9,16H,10-11H2,1H3,(H,25,26)
InChIKeyYLRBGIJMSPTWNS-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.62
Rot. Bonds6

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 155695412) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID155695412
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESCN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C19H17ClF3NO4/c1-24(18(27)28-11-12-5-3-2-4-6-12)16(17(25)26)10-13-7-8-14(15(20)9-13)19(21,22)23/h2-9,16H,10-11H2,1H3,(H,25,26)
InChIKeyYLRBGIJMSPTWNS-UHFFFAOYSA-N
XLogP4.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cbz-N-methyl-DL-phenylalanine
CID 282055
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 3033106
Z-N-Me-Phe-OH
CID 6544472
(2R)-3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 20586634
3-(4-Fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
5-(3-Chlorophenyl)-4-[[4-(2,2-difluoro-3-methylbutyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylic acid
CID 22261834
2-{[(Benzyloxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22309242
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 22309243
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
Benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate
CID 145361376
benzyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoate
CID 145757851
benzyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate
CID 145757853

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid (CID 155695412) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is CN(C(=O)OCc1ccccc1)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is YLRBGIJMSPTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-24(18(27)28-11-12-5-3-2-4-6-12)16(17(25)26)10-13-7-8-14(15(20)9-13)19(21,22)23/h2-9,16H,10-11H2,1H3,(H,25,26).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 415.80 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 155695412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).