4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid

C18H31NO4 — CID 120542838

IUPAC4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(CC1CCCCC1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H31NO4/c1-2-15(12-14-6-4-3-5-7-14)16(20)19-13-18(17(21)22)8-10-23-11-9-18/h14-15H,2-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyZCVWPVPFNZGHKA-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.98
Rot. Bonds7

About 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid

4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120542838) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120542838
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid
SMILESCCC(CC1CCCCC1)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C18H31NO4/c1-2-15(12-14-6-4-3-5-7-14)16(20)19-13-18(17(21)22)8-10-23-11-9-18/h14-15H,2-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyZCVWPVPFNZGHKA-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362342
2-(cyclohexylmethyl)-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500875
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[2-(3-methylcyclohexyl)oxybutanoylamino]methyl]oxane-4-carboxylic acid
CID 120541972
4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
2-(cyclohexylmethyl)-N-[(4-hydroxyoxan-4-yl)methyl]-3-methylbutanamide
CID 111486098
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
N-(3-aminobutyl)-2-(cyclohexylmethyl)butanamide
CID 119495852
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid (CID 120542838) is 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid is CCC(CC1CCCCC1)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is ZCVWPVPFNZGHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-15(12-14-6-4-3-5-7-14)16(20)19-13-18(17(21)22)8-10-23-11-9-18/h14-15H,2-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid?
4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexylmethyl)butanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).