butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane

C17H34N2O3 — CID 143058121

IUPACbutyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane
SMILESCC.CCCCOC(=O)CC(N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H28N2O3.C2H6/c1-3-4-10-20-14(18)11-13(16)15(19)17(2)12-8-6-5-7-9-12;1-2/h12-13H,3-11,16H2,1-2H3;1-2H3
InChIKeyIPYUVZOLXWCPMF-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.86
Rot. Bonds7

About butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane

butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane (PubChem CID 143058121) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane.

Molecular Properties

Compound Namebutyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane
PubChem CID143058121
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Namebutyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane
SMILESCC.CCCCOC(=O)CC(N)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H28N2O3.C2H6/c1-3-4-10-20-14(18)11-13(16)15(19)17(2)12-8-6-5-7-9-12;1-2/h12-13H,3-11,16H2,1-2H3;1-2H3
InChIKeyIPYUVZOLXWCPMF-UHFFFAOYSA-N
XLogP2.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane?
The IUPAC name of butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane (CID 143058121) is butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane.
What is the SMILES notation for butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane?
The canonical SMILES for butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane is CC.CCCCOC(=O)CC(N)C(=O)N(C)C1CCCCC1.
What is the InChIKey of butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane?
The InChIKey is IPYUVZOLXWCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3.C2H6/c1-3-4-10-20-14(18)11-13(16)15(19)17(2)12-8-6-5-7-9-12;1-2/h12-13H,3-11,16H2,1-2H3;1-2H3.
What are the key properties of butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane?
butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane has a molecular weight of 314.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4-[cyclohexyl(methyl)amino]-4-oxobutanoate;ethane is sourced from PubChem (CID 143058121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).