3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

C20H20F3NO4 — CID 67361234

IUPAC3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cccc(CC(=O)NC(CC(=O)O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20F3NO4/c1-28-17-7-3-5-14(10-17)11-18(25)24-16(12-19(26)27)9-13-4-2-6-15(8-13)20(21,22)23/h2-8,10,16H,9,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyBOYMNDZPMSGGOB-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.46
Rot. Bonds8

About 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid

3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 67361234) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID67361234
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cccc(CC(=O)NC(CC(=O)O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20F3NO4/c1-28-17-7-3-5-14(10-17)11-18(25)24-16(12-19(26)27)9-13-4-2-6-15(8-13)20(21,22)23/h2-8,10,16H,9,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyBOYMNDZPMSGGOB-UHFFFAOYSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994
6,6,6-trifluoro-3-[(3-methoxyphenyl)methyl]hexanoic acid
CID 68539848
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
N-(1-amino-4-methylpentan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119588010
N-[(2S)-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 154512800
N-(1-hydroxypropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 43418851

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 67361234) is 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is COc1cccc(CC(=O)NC(CC(=O)O)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is BOYMNDZPMSGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-28-17-7-3-5-14(10-17)11-18(25)24-16(12-19(26)27)9-13-4-2-6-15(8-13)20(21,22)23/h2-8,10,16H,9,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid?
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 395.38 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 67361234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).