ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H27F2NO5 — CID 135063819

IUPACethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@](F)(C(=O)c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H27F2NO5/c1-6-31-21(29)24(26,20(28)17-11-13-18(25)14-12-17)19(16-9-7-15(2)8-10-16)27-22(30)32-23(3,4)5/h7-14,19H,6H2,1-5H3,(H,27,30)/t19-,24+/m0/s1
InChIKeyPELNEXOVHKJVIB-YADARESESA-N
MW447.48 g/mol
LogP4.85
Rot. Bonds7

About ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135063819) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135063819
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Nameethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@](F)(C(=O)c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H27F2NO5/c1-6-31-21(29)24(26,20(28)17-11-13-18(25)14-12-17)19(16-9-7-15(2)8-10-16)27-22(30)32-23(3,4)5/h7-14,19H,6H2,1-5H3,(H,27,30)/t19-,24+/m0/s1
InChIKeyPELNEXOVHKJVIB-YADARESESA-N
XLogP4.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 135055964
ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134942568
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
CID 146633642
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135063819) is ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@](F)(C(=O)c1ccc(F)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is PELNEXOVHKJVIB-YADARESESA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-6-31-21(29)24(26,20(28)17-11-13-18(25)14-12-17)19(16-9-7-15(2)8-10-16)27-22(30)32-23(3,4)5/h7-14,19H,6H2,1-5H3,(H,27,30)/t19-,24+/m0/s1.
What are the key properties of ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 447.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135063819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).