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

C21H34N2O5S2 — CID 25042439

IUPACethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C21H34N2O5S2/c1-8-28-20(24)19(23-30(26,27)21(4,5)6)18(16(2)3)14-15-29(25,22-7)17-12-10-9-11-13-17/h9-16,18-19,23H,8H2,1-7H3/b15-14+/t18-,19-,29-/m0/s1
InChIKeyDFUCLQIFNTYDQQ-DXVMZXHUSA-N
MW458.65 g/mol
LogP3.58
Rot. Bonds9

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

ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate (PubChem CID 25042439) has the molecular formula C21H34N2O5S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
PubChem CID25042439
Molecular FormulaC21H34N2O5S2
Molecular Weight458.65 g/mol
Exact Mass458.19
IUPAC Nameethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)C(C)C
InChIInChI=1S/C21H34N2O5S2/c1-8-28-20(24)19(23-30(26,27)21(4,5)6)18(16(2)3)14-15-29(25,22-7)17-12-10-9-11-13-17/h9-16,18-19,23H,8H2,1-7H3/b15-14+/t18-,19-,29-/m0/s1
InChIKeyDFUCLQIFNTYDQQ-DXVMZXHUSA-N
XLogP3.58
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate (CID 25042439) is ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate is CCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/[S@@](=O)(=NC)c1ccccc1)C(C)C.
What is the InChIKey of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate?
The InChIKey is DFUCLQIFNTYDQQ-DXVMZXHUSA-N. The full InChI is InChI=1S/C21H34N2O5S2/c1-8-28-20(24)19(23-30(26,27)21(4,5)6)18(16(2)3)14-15-29(25,22-7)17-12-10-9-11-13-17/h9-16,18-19,23H,8H2,1-7H3/b15-14+/t18-,19-,29-/m0/s1.
What are the key properties of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate?
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate has a molecular weight of 458.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate is sourced from PubChem (CID 25042439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).