4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid

C20H24N2O5 — CID 53216035

IUPAC4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NCC1CCC(C(=O)O)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O5/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)10-17(23)21-11-13-6-8-14(9-7-13)20(26)27/h2-5,12-14H,6-11H2,1H3,(H,21,23)(H,26,27)
InChIKeyVHRAINCWICOJSM-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.07
Rot. Bonds6

About 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 53216035) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID53216035
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)NCC1CCC(C(=O)O)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O5/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)10-17(23)21-11-13-6-8-14(9-7-13)20(26)27/h2-5,12-14H,6-11H2,1H3,(H,21,23)(H,26,27)
InChIKeyVHRAINCWICOJSM-UHFFFAOYSA-N
XLogP2.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525181
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 164643870
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755781
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529940
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 108922004
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 53216035) is 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(CC(=O)NCC1CCC(C(=O)O)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VHRAINCWICOJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)10-17(23)21-11-13-6-8-14(9-7-13)20(26)27/h2-5,12-14H,6-11H2,1H3,(H,21,23)(H,26,27).
What are the key properties of 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-dioxoisoindol-2-yl)butanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53216035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).