3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid

C16H20F3NO3 — CID 119191026

IUPAC3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-3-20(8-7-14(21)22)15(23)11(2)9-12-5-4-6-13(10-12)16(17,18)19/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyIIOVGEUFGOLRRS-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.21
Rot. Bonds7

About 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid

3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid (PubChem CID 119191026) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
PubChem CID119191026
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-3-20(8-7-14(21)22)15(23)11(2)9-12-5-4-6-13(10-12)16(17,18)19/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,22)
InChIKeyIIOVGEUFGOLRRS-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119187474
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111543235
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino] acetate
CID 3024373
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065197
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
2-(aminomethyl)-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 55034943
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid (CID 119191026) is 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
The InChIKey is IIOVGEUFGOLRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-3-20(8-7-14(21)22)15(23)11(2)9-12-5-4-6-13(10-12)16(17,18)19/h4-6,10-11H,3,7-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid?
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 119191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).