2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid

C21H22F3NO4 — CID 113235778

IUPAC2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO4/c1-3-12-25(19(28)29-14-15-8-5-4-6-9-15)20(2,18(26)27)16-10-7-11-17(13-16)21(22,23)24/h4-11,13H,3,12,14H2,1-2H3,(H,26,27)
InChIKeyZJHIZIPHSSZCIK-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.05
Rot. Bonds7

About 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid

2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 113235778) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID113235778
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCCCN(C(=O)OCc1ccccc1)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO4/c1-3-12-25(19(28)29-14-15-8-5-4-6-9-15)20(2,18(26)27)16-10-7-11-17(13-16)21(22,23)24/h4-11,13H,3,12,14H2,1-2H3,(H,26,27)
InChIKeyZJHIZIPHSSZCIK-UHFFFAOYSA-N
XLogP5.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[formyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 63690009
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
2-[acetyl(propyl)amino]-2-(3-methoxyphenyl)propanoic acid
CID 63701649
benzyl N-ethyl-N-propylcarbamate
CID 126656974
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
2,2,2-trifluoroethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175012156
(2S,3R)-3-tert-butyl-2-(phenylmethoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]butanedioic acid
CID 175411214
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid
CID 113235809

Frequently Asked Questions

What is the IUPAC name of 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid (CID 113235778) is 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid is CCCN(C(=O)OCc1ccccc1)C(C)(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZJHIZIPHSSZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-3-12-25(19(28)29-14-15-8-5-4-6-9-15)20(2,18(26)27)16-10-7-11-17(13-16)21(22,23)24/h4-11,13H,3,12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 409.40 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 113235778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).