2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate

C20H19N3O5 — CID 8887042

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O5/c1-13(21-20(27)22-14-7-3-2-4-8-14)19(26)28-12-11-23-17(24)15-9-5-6-10-16(15)18(23)25/h2-10,13H,11-12H2,1H3,(H2,21,22,27)/t13-/m0/s1
InChIKeyBKEITXLOETZTKG-ZDUSSCGKSA-N
MW381.39 g/mol
LogP2.04
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887042) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887042
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O5/c1-13(21-20(27)22-14-7-3-2-4-8-14)19(26)28-12-11-23-17(24)15-9-5-6-10-16(15)18(23)25/h2-10,13H,11-12H2,1H3,(H2,21,22,27)/t13-/m0/s1
InChIKeyBKEITXLOETZTKG-ZDUSSCGKSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(N-methylanilino)propanoate
CID 10970209
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
CID 4650761
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
CID 108873596
(2R)-8-(1,3-dioxoisoindol-2-yl)-2-methyl-N-phenyloctanamide
CID 164676175
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
CID 99803552
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836697
2-(2-hydroperoxyethyl)isoindole-1,3-dione
CID 144780934

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887042) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is BKEITXLOETZTKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(21-20(27)22-14-7-3-2-4-8-14)19(26)28-12-11-23-17(24)15-9-5-6-10-16(15)18(23)25/h2-10,13H,11-12H2,1H3,(H2,21,22,27)/t13-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 381.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).