ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate

C23H47NO4 — CID 142190592

IUPACethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
SMILESCC.CC.CC.CCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO4.3C2H6/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5;3*1-2/h11-13H,6-10H2,1-5H3,(H,18,20);3*1-2H3
InChIKeyUMAIXLXLYXSKGM-UHFFFAOYSA-N
MW401.63 g/mol
LogP5.55
Rot. Bonds5

About ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate

ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate (PubChem CID 142190592) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
PubChem CID142190592
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC Nameethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
SMILESCC.CC.CC.CCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO4.3C2H6/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5;3*1-2/h11-13H,6-10H2,1-5H3,(H,18,20);3*1-2H3
InChIKeyUMAIXLXLYXSKGM-UHFFFAOYSA-N
XLogP5.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The IUPAC name of ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate (CID 142190592) is ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate.
What is the SMILES notation for ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The canonical SMILES for ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate is CC.CC.CC.CCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The InChIKey is UMAIXLXLYXSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4.3C2H6/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5;3*1-2/h11-13H,6-10H2,1-5H3,(H,18,20);3*1-2H3.
What are the key properties of ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate has a molecular weight of 401.63 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate is sourced from PubChem (CID 142190592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).