4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C20H29NO3 — CID 119229878

IUPAC4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H29NO3/c1-20(2,3)16-9-4-14(5-10-16)6-13-18(22)21-17-11-7-15(8-12-17)19(23)24/h4-5,9-10,15,17H,6-8,11-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIEELFGXWKIQSOO-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.68
Rot. Bonds5

About 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid

4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119229878) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119229878
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C20H29NO3/c1-20(2,3)16-9-4-14(5-10-16)6-13-18(22)21-17-11-7-15(8-12-17)19(23)24/h4-5,9-10,15,17H,6-8,11-13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIEELFGXWKIQSOO-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(4-ethylsulfonylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120524617
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106321351
4-[(4-tert-butylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229777
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
3-(4-tert-butylphenyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]propanamide
CID 55532868
4-[3-[[4-(methylcarbamoyl)cyclohexyl]amino]-3-oxopropyl]benzoic acid
CID 120549642
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751
4-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229032
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
2-(4-tert-butylanilino)-N-cyclopropylacetamide
CID 28571999
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506853

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 119229878) is 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is CC(C)(C)c1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IEELFGXWKIQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)16-9-4-14(5-10-16)6-13-18(22)21-17-11-7-15(8-12-17)19(23)24/h4-5,9-10,15,17H,6-8,11-13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).