[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H23N3O6 — CID 7951287

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H23N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H2,21,22,25,28)/t12-/m0/s1
InChIKeyLNDWPALOAJEJBQ-LBPRGKRZSA-N
MW401.42 g/mol
LogP1.37
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7951287) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7951287
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H23N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H2,21,22,25,28)/t12-/m0/s1
InChIKeyLNDWPALOAJEJBQ-LBPRGKRZSA-N
XLogP1.37
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928545
[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 6487553
[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7435757
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874780
[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7435756
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909809
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46789478
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821719
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821721

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7951287) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LNDWPALOAJEJBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(17(25)22-20(28)21-13-7-3-2-4-8-13)29-16(24)11-23-18(26)14-9-5-6-10-15(14)19(23)27/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H2,21,22,25,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 401.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7951287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).