(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate

C19H16N2O5 — CID 146479587

IUPAC(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5/c1-12(22)20-16(11-13-7-3-2-4-8-13)19(25)26-21-17(23)14-9-5-6-10-15(14)18(21)24/h2-10,16H,11H2,1H3,(H,20,22)
InChIKeyVPTQYZBIIBSPCL-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.49
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate

(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate (PubChem CID 146479587) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate
PubChem CID146479587
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5/c1-12(22)20-16(11-13-7-3-2-4-8-13)19(25)26-21-17(23)14-9-5-6-10-15(14)18(21)24/h2-10,16H,11H2,1H3,(H,20,22)
InChIKeyVPTQYZBIIBSPCL-UHFFFAOYSA-N
XLogP1.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.49
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

(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
CID 2929077
(1-hydroxy-3-oxo-1H-isoindol-2-yl) 2-acetamido-3-phenylpropanoate
CID 146479709
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2-amino-2-sulfanylideneethyl) (2R)-2-acetamido-3-phenylpropanoate
CID 102030710
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
(2-amino-2-sulfanylideneethyl) (2S)-2-acetamido-3-phenylpropanoate
CID 25192392
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate (CID 146479587) is (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate is CC(=O)NC(Cc1ccccc1)C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate?
The InChIKey is VPTQYZBIIBSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12(22)20-16(11-13-7-3-2-4-8-13)19(25)26-21-17(23)14-9-5-6-10-15(14)18(21)24/h2-10,16H,11H2,1H3,(H,20,22).
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate?
(1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate has a molecular weight of 352.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 146479587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).