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

C16H20F3NO3 — CID 119228621

IUPAC2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CC(C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO3/c1-10(7-14(21)20(3)9-11(2)15(22)23)12-5-4-6-13(8-12)16(17,18)19/h4-6,8,10-11H,7,9H2,1-3H3,(H,22,23)
InChIKeyWVBHIGGIIOANQM-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.38
Rot. Bonds6

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

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid (PubChem CID 119228621) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
PubChem CID119228621
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)CC(C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO3/c1-10(7-14(21)20(3)9-11(2)15(22)23)12-5-4-6-13(8-12)16(17,18)19/h4-6,8,10-11H,7,9H2,1-3H3,(H,22,23)
InChIKeyWVBHIGGIIOANQM-UHFFFAOYSA-N
XLogP3.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723
N-(1-aminopropan-2-yl)-N-methyl-3-[3-(trifluoromethyl)phenyl]butanamide
CID 119581679
2-methyl-3-[methyl-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119228005
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
N-methyl-N-pyrrolidin-3-yl-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119550376
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid (CID 119228621) is 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid is CC(CN(C)C(=O)CC(C)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The InChIKey is WVBHIGGIIOANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-10(7-14(21)20(3)9-11(2)15(22)23)12-5-4-6-13(8-12)16(17,18)19/h4-6,8,10-11H,7,9H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 119228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).