4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid

C18H31NO5 — CID 120541972

IUPAC4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(OC1CCCC(C)C1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H31NO5/c1-3-15(24-14-6-4-5-13(2)11-14)16(20)19-12-18(17(21)22)7-9-23-10-8-18/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYWHYZAAISKWBTR-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.36
Rot. Bonds7

About 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120541972) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120541972
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(OC1CCCC(C)C1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H31NO5/c1-3-15(24-14-6-4-5-13(2)11-14)16(20)19-12-18(17(21)22)7-9-23-10-8-18/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyYWHYZAAISKWBTR-UHFFFAOYSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120542838
2-(3-methylcyclohexyl)oxy-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119535778
N-(2-amino-2-phenylethyl)-2-(3-methylcyclohexyl)oxybutanamide;hydrochloride
CID 119528546
4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(3-methylcyclohexyl)oxybutanamide
CID 71994764
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)butanamide
CID 99847027
4-[[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543134
(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]butanamide
CID 99847067
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
4-[[(2-methylcyclopentyl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 107420020

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid (CID 120541972) is 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid is CCC(OC1CCCC(C)C1)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is YWHYZAAISKWBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-3-15(24-14-6-4-5-13(2)11-14)16(20)19-12-18(17(21)22)7-9-23-10-8-18/h13-15H,3-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).