2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate

C17H21N3O5 — CID 59414698

IUPAC2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H21N3O5/c1-4-17(2,3)15(23)25-8-7-18-16(24)19-10-5-6-11-12(9-10)14(22)20-13(11)21/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,24)(H,20,21,22)
InChIKeyKZWYXFHMGPAUFZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.67
Rot. Bonds6

About 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 59414698) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
PubChem CID59414698
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H21N3O5/c1-4-17(2,3)15(23)25-8-7-18-16(24)19-10-5-6-11-12(9-10)14(22)20-13(11)21/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,24)(H,20,21,22)
InChIKeyKZWYXFHMGPAUFZ-UHFFFAOYSA-N
XLogP1.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]-2-methylpropanoic acid
CID 61265736
1-(3-cyclopentyloxypropyl)-3-(1,3-dioxoisoindol-5-yl)urea
CID 48951773
(2S)-2-amino-N-(1,3-dioxoisoindol-5-yl)-3-methylpentanamide
CID 61174389
butan-2-ylbenzene;1-(1,3-dioxoisoindol-5-yl)-3-ethylurea
CID 91348312
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-tert-butyl-1-(1,3-dioxoisoindol-5-yl)guanidine
CID 55068353
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686
N-(cyanomethyl)-N'-(1,3-dioxoisoindol-5-yl)oxamide
CID 43316088
3-(aminomethyl)-N-(1,3-dioxoisoindol-5-yl)pentanamide
CID 81072000
2-(4-aminophenyl)-N-(1,3-dioxoisoindol-5-yl)acetamide
CID 43826072
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
CID 137304335
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 24664343

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate (CID 59414698) is 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is KZWYXFHMGPAUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-17(2,3)15(23)25-8-7-18-16(24)19-10-5-6-11-12(9-10)14(22)20-13(11)21/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,24)(H,20,21,22).
What are the key properties of 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate?
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 347.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59414698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).