ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate

C24H32N2O5S2 — CID 25039080

IUPACethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-18,21-22,26H,6H2,1-5H3/b18-17+/t21-,22-,32-/m0/s1
InChIKeyBUOCFQSXSVZABF-MSMNTQNBSA-N
MW492.66 g/mol
LogP4.09
Rot. Bonds9

About ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate

ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate (PubChem CID 25039080) has the molecular formula C24H32N2O5S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate
PubChem CID25039080
Molecular FormulaC24H32N2O5S2
Molecular Weight492.66 g/mol
Exact Mass492.18
IUPAC Nameethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H32N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-18,21-22,26H,6H2,1-5H3/b18-17+/t21-,22-,32-/m0/s1
InChIKeyBUOCFQSXSVZABF-MSMNTQNBSA-N
XLogP4.09
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
ethenyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 90679314
Ethenyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 44326813
methyl (2S)-3-cyclohexyl-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 172437782
Methyl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
CID 334515
N-[(2S,4S)-4-ethoxycarbonyl-6-methylsulfonyl-1-(4-phenylphenyl)hexan-2-yl]-methylboronamidic acid
CID 137528951
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 7188139
methyl (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 728668
methyl (2R)-2-(benzenesulfonamido)-3-phenylpropanoate
CID 53645680
Methyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate
CID 59640678
p-Toluenesulfonyl phenylalanine
CID 138858144

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate?
The IUPAC name of ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate (CID 25039080) is ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate?
The canonical SMILES for ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate is CCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate?
The InChIKey is BUOCFQSXSVZABF-MSMNTQNBSA-N. The full InChI is InChI=1S/C24H32N2O5S2/c1-6-31-23(27)22(26-33(29,30)24(2,3)4)21(19-13-9-7-10-14-19)17-18-32(28,25-5)20-15-11-8-12-16-20/h7-18,21-22,26H,6H2,1-5H3/b18-17+/t21-,22-,32-/m0/s1.
What are the key properties of ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate?
ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate has a molecular weight of 492.66 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 25039080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).