2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid

C16H29NO4 — CID 62551124

IUPAC2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1(CO)CCCC(C)C1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-4-15(5-2,14(20)21)10-13(19)17-16(11-18)8-6-7-12(3)9-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyABJXPQIFIWRWQU-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.32
Rot. Bonds7

About 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid

2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 62551124) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
PubChem CID62551124
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NC1(CO)CCCC(C)C1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-4-15(5-2,14(20)21)10-13(19)17-16(11-18)8-6-7-12(3)9-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyABJXPQIFIWRWQU-UHFFFAOYSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid (CID 62551124) is 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NC1(CO)CCCC(C)C1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is ABJXPQIFIWRWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-15(5-2,14(20)21)10-13(19)17-16(11-18)8-6-7-12(3)9-16/h12,18H,4-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid?
2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 62551124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).