3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid

C19H26N2O4 — CID 75429563

IUPAC3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C19H26N2O4/c1-19(2,18(24)25)12-20-16(22)14-9-6-10-15(11-14)21-17(23)13-7-4-3-5-8-13/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyLLHSTAFSOOHCNF-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.05
Rot. Bonds6

About 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid

3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 75429563) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID75429563
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1)C(=O)O
InChIInChI=1S/C19H26N2O4/c1-19(2,18(24)25)12-20-16(22)14-9-6-10-15(11-14)21-17(23)13-7-4-3-5-8-13/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyLLHSTAFSOOHCNF-UHFFFAOYSA-N
XLogP3.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-acetamidobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367751
3-(cyclohexanecarbonylamino)-N-(2-hydroxypropyl)benzamide
CID 78866245
3-(cyclohexanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 17218956
3-(cyclohexanecarbonylamino)-N-[2-(ethylamino)ethyl]benzamide
CID 119508589
3-(cyclohexanecarbonylamino)-N-(3-phenylprop-2-ynyl)benzamide
CID 55651913
N-[(3-acetamidophenyl)methyl]-3-(cyclohexanecarbonylamino)benzamide
CID 39575427
benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237
3-(cyclohexanecarbonylamino)-N-methoxybenzamide
CID 38039849
3-(cyclohexanecarbonylamino)-N,N-dimethylbenzamide
CID 17231797
3-(cyclohexanecarbonylamino)-N-(1-hydroxypropan-2-yl)benzamide
CID 78866259
2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-2-methylbutanoic acid
CID 119199014
N-[(2S)-butan-2-yl]-3-(cyclohexanecarbonylamino)benzamide
CID 42427444

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid (CID 75429563) is 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1)C(=O)O.
What is the InChIKey of 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is LLHSTAFSOOHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,18(24)25)12-20-16(22)14-9-6-10-15(11-14)21-17(23)13-7-4-3-5-8-13/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid?
3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 75429563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).