ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate

C23H24N2O5 — CID 7334705

IUPACethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
SMILESCCCC[C@@H](C(=O)Nc1ccc(C(=O)OCC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O5/c1-3-5-10-19(25-21(27)17-8-6-7-9-18(17)22(25)28)20(26)24-16-13-11-15(12-14-16)23(29)30-4-2/h6-9,11-14,19H,3-5,10H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHQIQKBZRBFPRDT-IBGZPJMESA-N
MW408.45 g/mol
LogP3.66
Rot. Bonds8

About ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate

ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate (PubChem CID 7334705) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
PubChem CID7334705
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
SMILESCCCC[C@@H](C(=O)Nc1ccc(C(=O)OCC)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O5/c1-3-5-10-19(25-21(27)17-8-6-7-9-18(17)22(25)28)20(26)24-16-13-11-15(12-14-16)23(29)30-4-2/h6-9,11-14,19H,3-5,10H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHQIQKBZRBFPRDT-IBGZPJMESA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.66
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

propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoyl]amino]benzoate
CID 2833970
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate (CID 7334705) is ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate is CCCC[C@@H](C(=O)Nc1ccc(C(=O)OCC)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate?
The InChIKey is HQIQKBZRBFPRDT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-5-10-19(25-21(27)17-8-6-7-9-18(17)22(25)28)20(26)24-16-13-11-15(12-14-16)23(29)30-4-2/h6-9,11-14,19H,3-5,10H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate is sourced from PubChem (CID 7334705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).