[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C18H21N3O6 — CID 3592972

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(N)=O)cc2C1=O
InChIInChI=1S/C18H21N3O6/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)17(25)27-10(3)14(22)20-18(19)26/h4-5,8-10H,6-7H2,1-3H3,(H3,19,20,22,26)
InChIKeyXZJUMLRSFOSAOK-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.07
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3592972) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3592972
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(N)=O)cc2C1=O
InChIInChI=1S/C18H21N3O6/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)17(25)27-10(3)14(22)20-18(19)26/h4-5,8-10H,6-7H2,1-3H3,(H3,19,20,22,26)
InChIKeyXZJUMLRSFOSAOK-UHFFFAOYSA-N
XLogP1.07
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.07
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

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187628
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490847
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187631
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 8740525
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593378
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 40855036
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 55418390
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43014594
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970779

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 3592972) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)NC(N)=O)cc2C1=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XZJUMLRSFOSAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-9(2)6-7-21-15(23)12-5-4-11(8-13(12)16(21)24)17(25)27-10(3)14(22)20-18(19)26/h4-5,8-10H,6-7H2,1-3H3,(H3,19,20,22,26).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3592972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).