methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate

C27H22N2O7 — CID 55936240

IUPACmethyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H22N2O7/c1-35-26(33)18-10-7-11-19(15-18)28-23(30)16-36-27(34)22(14-17-8-3-2-4-9-17)29-24(31)20-12-5-6-13-21(20)25(29)32/h2-13,15,22H,14,16H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyBXCVWLPNHKFPBI-QFIPXVFZSA-N
MW486.48 g/mol
LogP2.86
Rot. Bonds8

About methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate

methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate (PubChem CID 55936240) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
PubChem CID55936240
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Namemethyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C27H22N2O7/c1-35-26(33)18-10-7-11-19(15-18)28-23(30)16-36-27(34)22(14-17-8-3-2-4-9-17)29-24(31)20-12-5-6-13-21(20)25(29)32/h2-13,15,22H,14,16H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyBXCVWLPNHKFPBI-QFIPXVFZSA-N
XLogP2.86
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 3642268
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4885143
[2-(2,5-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1404123
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 55318355
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7569043
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2443492

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate (CID 55936240) is methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
The InChIKey is BXCVWLPNHKFPBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-35-26(33)18-10-7-11-19(15-18)28-23(30)16-36-27(34)22(14-17-8-3-2-4-9-17)29-24(31)20-12-5-6-13-21(20)25(29)32/h2-13,15,22H,14,16H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate?
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate has a molecular weight of 486.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 55936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).