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

C22H32N2O4 — CID 119126026

IUPAC3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)ccc1C(=O)NC(C)C
InChIInChI=1S/C22H32N2O4/c1-14(2)23-20(27)18-11-10-17(12-15(18)3)24-21(28)22(4,13-19(25)26)16-8-6-5-7-9-16/h10-12,14,16H,5-9,13H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyVPAROTUDZMCKGA-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.13
Rot. Bonds7

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

3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid (PubChem CID 119126026) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid
PubChem CID119126026
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid
SMILESCc1cc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)ccc1C(=O)NC(C)C
InChIInChI=1S/C22H32N2O4/c1-14(2)23-20(27)18-11-10-17(12-15(18)3)24-21(28)22(4,13-19(25)26)16-8-6-5-7-9-16/h10-12,14,16H,5-9,13H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyVPAROTUDZMCKGA-UHFFFAOYSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-cyclohexyl-3-methyl-4-[3-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773737
3-cyclohexyl-3-methyl-4-oxo-4-[4-(prop-2-enylcarbamoyl)anilino]butanoic acid
CID 119107635
4-[(2-amino-2-phenylpropanoyl)amino]-2-methyl-N-propan-2-ylbenzamide
CID 120592023
(3S)-4-(5-acetamido-2-fluoroanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 99773752
4-(3-cyanoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107571
3-cyclohexyl-4-[4-(furan-2-carbonylamino)anilino]-3-methyl-4-oxobutanoic acid
CID 119107601
(3R)-3-cyclohexyl-3-methyl-4-[3-methyl-2-(methylcarbamoyl)anilino]-4-oxobutanoic acid
CID 99773757
3-cyclohexyl-4-(2,6-difluoroanilino)-3-methyl-4-oxobutanoic acid
CID 119107588
4-[[(2S)-2-aminopropanoyl]amino]-2-methyl-N-propan-2-ylbenzamide
CID 119321678
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119321690
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-2-methyl-N-propan-2-ylbenzamide
CID 119780262
N-[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 119321700

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid (CID 119126026) is 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid is Cc1cc(NC(=O)C(C)(CC(=O)O)C2CCCCC2)ccc1C(=O)NC(C)C.
What is the InChIKey of 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid?
The InChIKey is VPAROTUDZMCKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-14(2)23-20(27)18-11-10-17(12-15(18)3)24-21(28)22(4,13-19(25)26)16-8-6-5-7-9-16/h10-12,14,16H,5-9,13H2,1-4H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid?
3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid has a molecular weight of 388.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-methyl-4-[3-methyl-4-(propan-2-ylcarbamoyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 119126026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).