[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H24N2O5 — CID 7204101

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H24N2O5/c1-3-19(16-6-4-15(2)5-7-16)24-20(26)14-30-23(29)17-8-10-18(11-9-17)25-21(27)12-13-22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyBHDREFZMGKDAGX-IBGZPJMESA-N
MW408.45 g/mol
LogP3.07
Rot. Bonds7

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204101) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204101
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H24N2O5/c1-3-19(16-6-4-15(2)5-7-16)24-20(26)14-30-23(29)17-8-10-18(11-9-17)25-21(27)12-13-22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyBHDREFZMGKDAGX-IBGZPJMESA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.07
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-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985503
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 9271718
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55399375
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204101) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC[C@H](NC(=O)COC(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BHDREFZMGKDAGX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-19(16-6-4-15(2)5-7-16)24-20(26)14-30-23(29)17-8-10-18(11-9-17)25-21(27)12-13-22(25)28/h4-11,19H,3,12-14H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).