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

C25H20N2O5 — CID 1112294

IUPACmethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O5/c1-32-25(31)19-13-7-8-14-20(19)26-22(28)21(15-16-9-3-2-4-10-16)27-23(29)17-11-5-6-12-18(17)24(27)30/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyVMTWPGNDHGDWJO-NRFANRHFSA-N
MW428.44 g/mol
LogP3.32
Rot. Bonds6

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

methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate (PubChem CID 1112294) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
PubChem CID1112294
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O5/c1-32-25(31)19-13-7-8-14-20(19)26-22(28)21(15-16-9-3-2-4-10-16)27-23(29)17-11-5-6-12-18(17)24(27)30/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyVMTWPGNDHGDWJO-NRFANRHFSA-N
XLogP3.32
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 ≤ 53.32
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-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoic acid
CID 1272939
ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
CID 23990746
(2R)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 985938
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 2591223
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2791502
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2791524
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)butanoyl]amino]-N-propan-2-ylbenzamide
CID 29057337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate (CID 1112294) is methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The InChIKey is VMTWPGNDHGDWJO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-32-25(31)19-13-7-8-14-20(19)26-22(28)21(15-16-9-3-2-4-10-16)27-23(29)17-11-5-6-12-18(17)24(27)30/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate has a molecular weight of 428.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 1112294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).