[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C17H21N3O6 — CID 8846140

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C17H21N3O6/c1-9(20-14(22)11-4-2-3-5-12(11)15(20)23)16(24)26-8-13(21)19-17(25)18-10-6-7-10/h2-3,9-12H,4-8H2,1H3,(H2,18,19,21,25)/t9-,11-,12-/m0/s1
InChIKeyHZZLRYRWRXEPQY-DLOVCJGASA-N
MW363.37 g/mol
LogP-0.14
Rot. Bonds5

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8846140) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8846140
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C17H21N3O6/c1-9(20-14(22)11-4-2-3-5-12(11)15(20)23)16(24)26-8-13(21)19-17(25)18-10-6-7-10/h2-3,9-12H,4-8H2,1H3,(H2,18,19,21,25)/t9-,11-,12-/m0/s1
InChIKeyHZZLRYRWRXEPQY-DLOVCJGASA-N
XLogP-0.14
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.14
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

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572311
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572349
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846230
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8000554
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8556444
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572421
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 2447260
[2-(1-adamantylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572103
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572186
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclopropylcarbamoyl)acetamide
CID 7951962

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8846140) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCC(=O)NC(=O)NC1CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is HZZLRYRWRXEPQY-DLOVCJGASA-N. The full InChI is InChI=1S/C17H21N3O6/c1-9(20-14(22)11-4-2-3-5-12(11)15(20)23)16(24)26-8-13(21)19-17(25)18-10-6-7-10/h2-3,9-12H,4-8H2,1H3,(H2,18,19,21,25)/t9-,11-,12-/m0/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 363.37 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8846140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).