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

C17H21ClF3NO4 — CID 155128023

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H21ClF3NO4/c1-16(2,3)26-15(25)22(4)13(14(23)24)8-6-10-5-7-11(12(18)9-10)17(19,20)21/h5,7,9,13H,6,8H2,1-4H3,(H,23,24)
InChIKeyGXXMPJJPKADNRL-UHFFFAOYSA-N
MW395.81 g/mol
LogP4.61
Rot. Bonds5

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

4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 155128023) has the molecular formula C17H21ClF3NO4 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID155128023
Molecular FormulaC17H21ClF3NO4
Molecular Weight395.81 g/mol
Exact Mass395.11
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O
InChIInChI=1S/C17H21ClF3NO4/c1-16(2,3)26-15(25)22(4)13(14(23)24)8-6-10-5-7-11(12(18)9-10)17(19,20)21/h5,7,9,13H,6,8H2,1-4H3,(H,23,24)
InChIKeyGXXMPJJPKADNRL-UHFFFAOYSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 155128023) is 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CN(C(=O)OC(C)(C)C)C(CCc1ccc(C(F)(F)F)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is GXXMPJJPKADNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO4/c1-16(2,3)26-15(25)22(4)13(14(23)24)8-6-10-5-7-11(12(18)9-10)17(19,20)21/h5,7,9,13H,6,8H2,1-4H3,(H,23,24).
What are the key properties of 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 395.81 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 155128023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).