[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C25H20N2O5 — CID 2600062

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C25H20N2O5/c1-16(17-8-3-2-4-9-17)26-22(28)15-32-25(31)18-10-7-11-19(14-18)27-23(29)20-12-5-6-13-21(20)24(27)30/h2-14,16H,15H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeySOXVHCHCXLETBB-INIZCTEOSA-N
MW428.44 g/mol
LogP3.52
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 2600062) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID2600062
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C25H20N2O5/c1-16(17-8-3-2-4-9-17)26-22(28)15-32-25(31)18-10-7-11-19(14-18)27-23(29)20-12-5-6-13-21(20)24(27)30/h2-14,16H,15H2,1H3,(H,26,28)/t16-/m0/s1
InChIKeySOXVHCHCXLETBB-INIZCTEOSA-N
XLogP3.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2436928
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8534667
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55465190
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836641
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 42964807
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 27028334
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 126229726
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491051

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 2600062) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is C[C@H](NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is SOXVHCHCXLETBB-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-16(17-8-3-2-4-9-17)26-22(28)15-32-25(31)18-10-7-11-19(14-18)27-23(29)20-12-5-6-13-21(20)24(27)30/h2-14,16H,15H2,1H3,(H,26,28)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 2600062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).