ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate

C22H21FN2O5 — CID 134853991

IUPACethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(F)c1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-3-30-22(29)18(17(23)14-9-5-4-6-10-14)24-19(26)13(2)25-20(27)15-11-7-8-12-16(15)21(25)28/h4-13,17-18H,3H2,1-2H3,(H,24,26)/t13-,17?,18?/m0/s1
InChIKeyUOZXYGVTKUKLEF-TZYSRNFLSA-N
MW412.42 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate

ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate (PubChem CID 134853991) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
PubChem CID134853991
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Nameethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(F)c1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-3-30-22(29)18(17(23)14-9-5-4-6-10-14)24-19(26)13(2)25-20(27)15-11-7-8-12-16(15)21(25)28/h4-13,17-18H,3H2,1-2H3,(H,24,26)/t13-,17?,18?/m0/s1
InChIKeyUOZXYGVTKUKLEF-TZYSRNFLSA-N
XLogP2.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate (CID 134853991) is ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate is CCOC(=O)C(NC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(F)c1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?
The InChIKey is UOZXYGVTKUKLEF-TZYSRNFLSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-3-30-22(29)18(17(23)14-9-5-4-6-10-14)24-19(26)13(2)25-20(27)15-11-7-8-12-16(15)21(25)28/h4-13,17-18H,3H2,1-2H3,(H,24,26)/t13-,17?,18?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate?
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate has a molecular weight of 412.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate is sourced from PubChem (CID 134853991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).