[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H19N3O6 — CID 51903908

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H19N3O6/c1-12(20(28)23-15-6-2-13(3-7-15)19(22)27)30-21(29)14-4-8-16(9-5-14)24-17(25)10-11-18(24)26/h2-9,12H,10-11H2,1H3,(H2,22,27)(H,23,28)/t12-/m0/s1
InChIKeyVDNGUQHERZOASY-LBPRGKRZSA-N
MW409.40 g/mol
LogP1.62
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 51903908) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID51903908
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H19N3O6/c1-12(20(28)23-15-6-2-13(3-7-15)19(22)27)30-21(29)14-4-8-16(9-5-14)24-17(25)10-11-18(24)26/h2-9,12H,10-11H2,1H3,(H2,22,27)(H,23,28)/t12-/m0/s1
InChIKeyVDNGUQHERZOASY-LBPRGKRZSA-N
XLogP1.62
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903892
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553639
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8934571
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 51903908) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is VDNGUQHERZOASY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(20(28)23-15-6-2-13(3-7-15)19(22)27)30-21(29)14-4-8-16(9-5-14)24-17(25)10-11-18(24)26/h2-9,12H,10-11H2,1H3,(H2,22,27)(H,23,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 409.40 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 51903908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).