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

C20H18N2O5 — CID 2929077

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)21-17(11-14-7-3-2-4-8-14)20(26)27-12-22-18(24)15-9-5-6-10-16(15)19(22)25/h2-10,17H,11-12H2,1H3,(H,21,23)
InChIKeyUTXNJTOSXMMQCG-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.53
Rot. Bonds6

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

(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate (PubChem CID 2929077) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
PubChem CID2929077
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
SMILESCC(=O)NC(Cc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-13(23)21-17(11-14-7-3-2-4-8-14)20(26)27-12-22-18(24)15-9-5-6-10-16(15)19(22)25/h2-10,17H,11-12H2,1H3,(H,21,23)
InChIKeyUTXNJTOSXMMQCG-UHFFFAOYSA-N
XLogP1.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.53
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) 2-acetamido-3-phenylpropanoate
CID 146479587
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
(1-hydroxy-3-oxo-1H-isoindol-2-yl) 2-acetamido-3-phenylpropanoate
CID 146479709
(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
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
[(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)methyl 2-acetamido-3-phenylpropanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate (CID 2929077) is (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate is CC(=O)NC(Cc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate?
The InChIKey is UTXNJTOSXMMQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(23)21-17(11-14-7-3-2-4-8-14)20(26)27-12-22-18(24)15-9-5-6-10-16(15)19(22)25/h2-10,17H,11-12H2,1H3,(H,21,23).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate?
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate has a molecular weight of 366.37 g/mol, XLogP of 1.53, 6 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)methyl 2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 2929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).