ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate

C19H18N2O4 — CID 774933

IUPACethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23/h3-10,16H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyRYROTMZMTMCWEP-INIZCTEOSA-N
MW338.36 g/mol
LogP2.04
Rot. Bonds5

About ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate

ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 774933) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID774933
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O4/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23/h3-10,16H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyRYROTMZMTMCWEP-INIZCTEOSA-N
XLogP2.04
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 774933) is ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate is CCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RYROTMZMTMCWEP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-25-19(24)16(11-12-7-9-13(20)10-8-12)21-17(22)14-5-3-4-6-15(14)18(21)23/h3-10,16H,2,11,20H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate?
ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 338.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).