ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate

C24H34ClNO7S — CID 123439952

IUPACethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate
SMILESC=C(C=CCl)c1ccc(CC(CC(COS(C)(=O)=O)C(=O)OCC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34ClNO7S/c1-7-31-22(27)20(16-32-34(6,29)30)15-21(26-23(28)33-24(3,4)5)14-18-8-10-19(11-9-18)17(2)12-13-25/h8-13,20-21H,2,7,14-16H2,1,3-6H3,(H,26,28)
InChIKeyMBOQVCXZWUURIX-UHFFFAOYSA-N
MW516.06 g/mol
LogP4.43
Rot. Bonds12

About ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate

ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate (PubChem CID 123439952) has the molecular formula C24H34ClNO7S and a molecular weight of 516.06 g/mol. Its IUPAC name is ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate
PubChem CID123439952
Molecular FormulaC24H34ClNO7S
Molecular Weight516.06 g/mol
Exact Mass515.17
IUPAC Nameethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate
SMILESC=C(C=CCl)c1ccc(CC(CC(COS(C)(=O)=O)C(=O)OCC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H34ClNO7S/c1-7-31-22(27)20(16-32-34(6,29)30)15-21(26-23(28)33-24(3,4)5)14-18-8-10-19(11-9-18)17(2)12-13-25/h8-13,20-21H,2,7,14-16H2,1,3-6H3,(H,26,28)
InChIKeyMBOQVCXZWUURIX-UHFFFAOYSA-N
XLogP4.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.06
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
CID 126684518
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
ethyl (2R,4S)-5-[4-(3-fluorophenyl)phenyl]-2-(methylsulfonyloxymethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 118259134
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
ethyl 2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 142205294
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
5-O-tert-butyl 1-O-ethyl (2R)-2-amino-4-(methylsulfonyloxymethyl)pentanedioate
CID 86644348

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate?
The IUPAC name of ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate (CID 123439952) is ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate.
What is the SMILES notation for ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate?
The canonical SMILES for ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate is C=C(C=CCl)c1ccc(CC(CC(COS(C)(=O)=O)C(=O)OCC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate?
The InChIKey is MBOQVCXZWUURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO7S/c1-7-31-22(27)20(16-32-34(6,29)30)15-21(26-23(28)33-24(3,4)5)14-18-8-10-19(11-9-18)17(2)12-13-25/h8-13,20-21H,2,7,14-16H2,1,3-6H3,(H,26,28).
What are the key properties of ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate?
ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate has a molecular weight of 516.06 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-chlorobuta-1,3-dien-2-yl)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonyloxymethyl)pentanoate is sourced from PubChem (CID 123439952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).