3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C16H19ClF3NO4 — CID 155695219

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H19ClF3NO4/c1-15(2,3)25-14(24)21(4)12(13(22)23)8-9-5-6-10(11(17)7-9)16(18,19)20/h5-7,12H,8H2,1-4H3,(H,22,23)
InChIKeyAHFNCYJHIICKMX-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.22
Rot. Bonds4

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

3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 155695219) has the molecular formula C16H19ClF3NO4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID155695219
Molecular FormulaC16H19ClF3NO4
Molecular Weight381.78 g/mol
Exact Mass381.10
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C16H19ClF3NO4/c1-15(2,3)25-14(24)21(4)12(13(22)23)8-9-5-6-10(11(17)7-9)16(18,19)20/h5-7,12H,8H2,1-4H3,(H,22,23)
InChIKeyAHFNCYJHIICKMX-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 155695219) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is AHFNCYJHIICKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO4/c1-15(2,3)25-14(24)21(4)12(13(22)23)8-9-5-6-10(11(17)7-9)16(18,19)20/h5-7,12H,8H2,1-4H3,(H,22,23).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 381.78 g/mol, XLogP of 4.22, 4 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-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 155695219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).