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

C21H28N2O4 — CID 119107600

IUPAC3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)C2CC2)cc1)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-21(13-18(24)25,15-5-3-2-4-6-15)20(27)23-17-11-9-16(10-12-17)22-19(26)14-7-8-14/h9-12,14-15H,2-8,13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyWWGNICAMXNQCCW-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.03
Rot. Bonds7

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

3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid (PubChem CID 119107600) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
PubChem CID119107600
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)C2CC2)cc1)C1CCCCC1
InChIInChI=1S/C21H28N2O4/c1-21(13-18(24)25,15-5-3-2-4-6-15)20(27)23-17-11-9-16(10-12-17)22-19(26)14-7-8-14/h9-12,14-15H,2-8,13H2,1H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyWWGNICAMXNQCCW-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
(3S)-4-(3-acetamido-2-methylanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773750
N-[4-[(2-amino-2-cyclopropylpropanoyl)amino]phenyl]cyclopropanecarboxamide
CID 61252070
3-cyclohexyl-3-methyl-4-(2-methyl-4-nitroanilino)-4-oxobutanoic acid
CID 119107589
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
3-cyclohexyl-4-[2-(cyclopropylcarbamoyl)anilino]-3-methyl-4-oxobutanoic acid
CID 119107581

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid (CID 119107600) is 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)(C(=O)Nc1ccc(NC(=O)C2CC2)cc1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
The InChIKey is WWGNICAMXNQCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-21(13-18(24)25,15-5-3-2-4-6-15)20(27)23-17-11-9-16(10-12-17)22-19(26)14-7-8-14/h9-12,14-15H,2-8,13H2,1H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid?
3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 119107600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).