ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate

C23H27F2NO4 — CID 134945266

IUPACethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate
SMILESCCOC(=O)[C@H](N[C@@H](CCc1ccccc1)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C23H27F2NO4/c1-3-29-21(27)20(18-13-9-6-10-14-18)26-19(23(24,25)22(28)30-4-2)16-15-17-11-7-5-8-12-17/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyMXCDGYHYOXXPDT-VQTJNVASSA-N
MW419.47 g/mol
LogP4.08
Rot. Bonds11

About ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate

ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate (PubChem CID 134945266) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate
PubChem CID134945266
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Nameethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate
SMILESCCOC(=O)[C@H](N[C@@H](CCc1ccccc1)C(F)(F)C(=O)OCC)c1ccccc1
InChIInChI=1S/C23H27F2NO4/c1-3-29-21(27)20(18-13-9-6-10-14-18)26-19(23(24,25)22(28)30-4-2)16-15-17-11-7-5-8-12-17/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20+/m0/s1
InChIKeyMXCDGYHYOXXPDT-VQTJNVASSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate with MolForge

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Related Compounds

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methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate?
The IUPAC name of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate (CID 134945266) is ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate?
The canonical SMILES for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate is CCOC(=O)[C@H](N[C@@H](CCc1ccccc1)C(F)(F)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate?
The InChIKey is MXCDGYHYOXXPDT-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-3-29-21(27)20(18-13-9-6-10-14-18)26-19(23(24,25)22(28)30-4-2)16-15-17-11-7-5-8-12-17/h5-14,19-20,26H,3-4,15-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate?
ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate has a molecular weight of 419.47 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluoro-5-phenylpentanoate is sourced from PubChem (CID 134945266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).