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

C19H19N3O4 — CID 156537891

IUPACethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19N3O4/c1-2-26-19(25)16(11-12-7-9-13(20)10-8-12)21-22-17(23)14-5-3-4-6-15(14)18(22)24/h3-10,16,21H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyFURFIIGRGATTJX-INIZCTEOSA-N
MW353.38 g/mol
LogP1.54
Rot. Bonds6

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

ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate (PubChem CID 156537891) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate
PubChem CID156537891
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nameethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N)cc1)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19N3O4/c1-2-26-19(25)16(11-12-7-9-13(20)10-8-12)21-22-17(23)14-5-3-4-6-15(14)18(22)24/h3-10,16,21H,2,11,20H2,1H3/t16-/m0/s1
InChIKeyFURFIIGRGATTJX-INIZCTEOSA-N
XLogP1.54
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(1,3-dioxoisoindol-2-yl)methyl 2-acetamido-3-phenylpropanoate
CID 2929077
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
CID 169354571
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate (CID 156537891) is ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate is CCOC(=O)[C@H](Cc1ccc(N)cc1)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate?
The InChIKey is FURFIIGRGATTJX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-26-19(25)16(11-12-7-9-13(20)10-8-12)21-22-17(23)14-5-3-4-6-15(14)18(22)24/h3-10,16,21H,2,11,20H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate?
ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate has a molecular weight of 353.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-aminophenyl)-2-[(1,3-dioxoisoindol-2-yl)amino]propanoate is sourced from PubChem (CID 156537891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).