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

C24H27ClFNO5 — CID 135054475

IUPACethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H27ClFNO5/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
InChIKeyQVEYUEDRNKEUKB-CYFREDJKSA-N
MW463.93 g/mol
LogP5.37
Rot. Bonds7

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

ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 135054475) has the molecular formula C24H27ClFNO5 and a molecular weight of 463.93 g/mol. Its IUPAC name is ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID135054475
Molecular FormulaC24H27ClFNO5
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Nameethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C24H27ClFNO5/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
InChIKeyQVEYUEDRNKEUKB-CYFREDJKSA-N
XLogP5.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 135054475) is ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@@](F)(C(=O)c1ccc(Cl)cc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QVEYUEDRNKEUKB-CYFREDJKSA-N. The full InChI is InChI=1S/C24H27ClFNO5/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 (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 463.93 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-(4-chlorobenzoyl)-2-fluoro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 135054475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).