2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid

C16H29NO4 — CID 65116591

IUPAC2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC1(O)CCC(C)CC1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-4-15(5-2,14(19)20)10-13(18)17-11-16(21)8-6-12(3)7-9-16/h12,21H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySZIHNKTVOQPXPB-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.32
Rot. Bonds7

About 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid

2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid (PubChem CID 65116591) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid
PubChem CID65116591
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC1(O)CCC(C)CC1)C(=O)O
InChIInChI=1S/C16H29NO4/c1-4-15(5-2,14(19)20)10-13(18)17-11-16(21)8-6-12(3)7-9-16/h12,21H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySZIHNKTVOQPXPB-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

Analyze 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-diethyl-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]-4-oxobutanoic acid
CID 115358209
(1-hydroxy-4-methylcyclohexyl)methylurea
CID 65121718
2,2-diethyl-4-[(4-methylcyclohexyl)amino]-4-oxobutanoic acid
CID 43529702
2-cyclobutyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]acetamide
CID 103164693
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 65119708
4-[[1-(dimethylamino)cyclopentyl]methylamino]-2,2-diethyl-4-oxobutanoic acid
CID 83107807
3-(2-amino-2-oxoethyl)sulfanyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]propanamide
CID 65119498
2-(cyclopropylmethylamino)-N-[(1-hydroxy-4-methylcyclohexyl)methyl]acetamide
CID 65119831
N-[(1-hydroxy-4-methylcyclohexyl)methyl]cyclopropanecarboxamide
CID 65119591
3-(cyclopropylamino)-N-[(1-hydroxy-4-methylcyclohexyl)methyl]propanamide
CID 65120119
4-cyclohexyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]butanamide
CID 65120285
4-(cyclopropylamino)-2,2-diethyl-4-oxobutanoic acid
CID 43529328

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid (CID 65116591) is 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCC1(O)CCC(C)CC1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid?
The InChIKey is SZIHNKTVOQPXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-15(5-2,14(19)20)10-13(18)17-11-16(21)8-6-12(3)7-9-16/h12,21H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-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-hydroxy-4-methylcyclohexyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65116591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).