2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid

C17H22F3NO3 — CID 120533411

IUPAC2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H22F3NO3/c1-3-16(4-2,15(23)24)11-21-14(22)13-7-5-12(6-8-13)9-10-17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRUWXULCBZYXDNT-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.80
Rot. Bonds8

About 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid

2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid (PubChem CID 120533411) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
PubChem CID120533411
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H22F3NO3/c1-3-16(4-2,15(23)24)11-21-14(22)13-7-5-12(6-8-13)9-10-17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRUWXULCBZYXDNT-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430415
2-ethyl-2-[[[4-(methoxymethyl)benzoyl]amino]methyl]butanoic acid
CID 115429725
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
2-ethyl-2-[[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]butanoic acid
CID 120533315
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
CID 120523377
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
CID 103999277
2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115430375
2-ethyl-2-[[[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]butanoic acid
CID 120533257
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-methyl-2-[4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697314
2-[[(2,6-dichlorobenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115429500

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid (CID 120533411) is 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid?
The InChIKey is RUWXULCBZYXDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-3-16(4-2,15(23)24)11-21-14(22)13-7-5-12(6-8-13)9-10-17(18,19)20/h5-8H,3-4,9-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 120533411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).