3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid

C21H28N2O4 — CID 119107581

IUPAC3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccccc1C(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-21(13-18(24)25,14-7-3-2-4-8-14)20(27)23-17-10-6-5-9-16(17)19(26)22-15-11-12-15/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyQZXDBHTXCAPVNV-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.58
Rot. Bonds7

About 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid

3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid (PubChem CID 119107581) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
PubChem CID119107581
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccccc1C(=O)NC1CC1)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-21(13-18(24)25,14-7-3-2-4-8-14)20(27)23-17-10-6-5-9-16(17)19(26)22-15-11-12-15/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyQZXDBHTXCAPVNV-UHFFFAOYSA-N
XLogP3.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
2-[(2-amino-2-cyclopropylpropanoyl)amino]-N-cyclopropylbenzamide
CID 60868065
(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773757
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
2-[[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]amino]-N-cyclopropylbenzamide
CID 18144272
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
5-[2-(cyclohexylcarbamoyl)anilino]-5-oxopentanoic acid
CID 4949663
N-cyclooctyl-2-(propylamino)benzamide
CID 63500402
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107600
3-cyclohexyl-4-(2-ethyl-6-methylanilino)-3-methyl-4-oxobutanoic acid
CID 119107584
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 16500353
2-(butanoylamino)-N-cyclopropylbenzamide
CID 31824279

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid (CID 119107581) is 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)(C(=O)Nc1ccccc1C(=O)NC1CC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid?
The InChIKey is QZXDBHTXCAPVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(13-18(24)25,14-7-3-2-4-8-14)20(27)23-17-10-6-5-9-16(17)19(26)22-15-11-12-15/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid?
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).