2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

C14H16F3NO3S — CID 119242806

IUPAC2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CSC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H16F3NO3S/c1-9-3-2-4-10(5-9)6-11(13(20)21)7-18-12(19)8-22-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyVGKWCVXYATXMIN-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.61
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 119242806) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID119242806
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CSC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H16F3NO3S/c1-9-3-2-4-10(5-9)6-11(13(20)21)7-18-12(19)8-22-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyVGKWCVXYATXMIN-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
CID 120526729
2-[[(2-benzamidoacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243253
2-[(3-methylphenyl)methyl]-3-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119243143
2-[(3-methylphenyl)methyl]-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119242760
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
CID 107473898
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid (CID 119242806) is 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)CSC(F)(F)F)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is VGKWCVXYATXMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-9-3-2-4-10(5-9)6-11(13(20)21)7-18-12(19)8-22-14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 335.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119242806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).