2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid

C20H26F3NO3 — CID 120526729

IUPAC2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CC2CCC(C(F)(F)F)CC2)C(=O)O)c1
InChIInChI=1S/C20H26F3NO3/c1-13-3-2-4-15(9-13)10-16(19(26)27)12-24-18(25)11-14-5-7-17(8-6-14)20(21,22)23/h2-4,9,14,16-17H,5-8,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyRWSRTBCWUBZKJP-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.11
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid (PubChem CID 120526729) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
PubChem CID120526729
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid
SMILESCc1cccc(CC(CNC(=O)CC2CCC(C(F)(F)F)CC2)C(=O)O)c1
InChIInChI=1S/C20H26F3NO3/c1-13-3-2-4-15(9-13)10-16(19(26)27)12-24-18(25)11-14-5-7-17(8-6-14)20(21,22)23/h2-4,9,14,16-17H,5-8,10-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyRWSRTBCWUBZKJP-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
2-[[[2-(cyclopropylmethoxy)acetyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243030
2-[(3-methylphenyl)methyl]-3-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119242806
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(2,2-difluoro-2-phenylacetyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243190
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid (CID 120526729) is 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid is Cc1cccc(CC(CNC(=O)CC2CCC(C(F)(F)F)CC2)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid?
The InChIKey is RWSRTBCWUBZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-13-3-2-4-15(9-13)10-16(19(26)27)12-24-18(25)11-14-5-7-17(8-6-14)20(21,22)23/h2-4,9,14,16-17H,5-8,10-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid has a molecular weight of 385.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 120526729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).