[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C21H23N3O6 — CID 11928582

IUPAC[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-2-22-21(29)23-18(26)17(13-8-4-3-5-9-13)30-16(25)12-24-19(27)14-10-6-7-11-15(14)20(24)28/h3-9,14-15,17H,2,10-12H2,1H3,(H2,22,23,26,29)/t14-,15-,17+/m0/s1
InChIKeyUWXBHHHCGOIVQL-YQQAZPJKSA-N
MW413.43 g/mol
LogP1.07
Rot. Bonds6

About [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 11928582) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID11928582
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H23N3O6/c1-2-22-21(29)23-18(26)17(13-8-4-3-5-9-13)30-16(25)12-24-19(27)14-10-6-7-11-15(14)20(24)28/h3-9,14-15,17H,2,10-12H2,1H3,(H2,22,23,26,29)/t14-,15-,17+/m0/s1
InChIKeyUWXBHHHCGOIVQL-YQQAZPJKSA-N
XLogP1.07
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924280
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632441
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949091
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-hydroxyphenyl)acetate
CID 8672082
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274048
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46671758
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657966
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 7767333

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 11928582) is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is CCNC(=O)NC(=O)[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is UWXBHHHCGOIVQL-YQQAZPJKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-2-22-21(29)23-18(26)17(13-8-4-3-5-9-13)30-16(25)12-24-19(27)14-10-6-7-11-15(14)20(24)28/h3-9,14-15,17H,2,10-12H2,1H3,(H2,22,23,26,29)/t14-,15-,17+/m0/s1.
What are the key properties of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 413.43 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 [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11928582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).