2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid

C17H23NO3 — CID 120522116

IUPAC2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C17H23NO3/c1-12-8-13(2)10-14(9-12)4-5-15(19)18-17(6-3-7-17)11-16(20)21/h8-10H,3-7,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJXSDRQLPVSDFOX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.75
Rot. Bonds6

About 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid

2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid (PubChem CID 120522116) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid
PubChem CID120522116
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid
SMILESCc1cc(C)cc(CCC(=O)NC2(CC(=O)O)CCC2)c1
InChIInChI=1S/C17H23NO3/c1-12-8-13(2)10-14(9-12)4-5-15(19)18-17(6-3-7-17)11-16(20)21/h8-10H,3-7,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJXSDRQLPVSDFOX-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]cyclobutyl]acetic acid
CID 119217757
2-[1-(hexanoylamino)cyclobutyl]acetic acid
CID 79848224
2-[1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclobutyl]acetic acid
CID 119218093
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
2-[1-(4,4,4-trifluorobutanoylamino)cyclobutyl]acetic acid
CID 79848549
2-[1-[[2-(4-aminophenyl)acetyl]amino]cyclopentyl]acetic acid
CID 64700742
2-[1-(3-ethylsulfanylpropanoylamino)cyclobutyl]acetic acid
CID 115730896
2-[1-[(3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 79848230
2-[1-[4-(2-phenylethoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217192
2-[1-[4-(2-methylphenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119218009
2-[1-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]cyclobutyl]acetic acid
CID 79843985
2-[1-[[(E)-5-phenylpent-4-enoyl]amino]cyclobutyl]acetic acid
CID 119217364

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid (CID 120522116) is 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid is Cc1cc(C)cc(CCC(=O)NC2(CC(=O)O)CCC2)c1.
What is the InChIKey of 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid?
The InChIKey is JXSDRQLPVSDFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-8-13(2)10-14(9-12)4-5-15(19)18-17(6-3-7-17)11-16(20)21/h8-10H,3-7,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid?
2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethylphenyl)propanoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 120522116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).