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

C20H31NO4S — CID 11349548

IUPACethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO4S/c1-7-25-19(22)18(21-26(23,24)20(4,5)6)17(15(2)3)14-13-16-11-9-8-10-12-16/h8-15,17-18,21H,7H2,1-6H3/b14-13+/t17-,18-/m0/s1
InChIKeyGPYYAQBKSFAGQE-BFRYPLHYSA-N
MW381.54 g/mol
LogP3.62
Rot. Bonds8

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

ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate (PubChem CID 11349548) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
PubChem CID11349548
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nameethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO4S/c1-7-25-19(22)18(21-26(23,24)20(4,5)6)17(15(2)3)14-13-16-11-9-8-10-12-16/h8-15,17-18,21H,7H2,1-6H3/b14-13+/t17-,18-/m0/s1
InChIKeyGPYYAQBKSFAGQE-BFRYPLHYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-propan-2-ylpent-4-enoate
CID 25042439
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
CID 134935461
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
diethyl 2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11002654
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate?
The IUPAC name of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate (CID 11349548) is ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate?
The canonical SMILES for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate is CCOC(=O)[C@@H](NS(=O)(=O)C(C)(C)C)[C@@H](/C=C/c1ccccc1)C(C)C.
What is the InChIKey of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate?
The InChIKey is GPYYAQBKSFAGQE-BFRYPLHYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-7-25-19(22)18(21-26(23,24)20(4,5)6)17(15(2)3)14-13-16-11-9-8-10-12-16/h8-15,17-18,21H,7H2,1-6H3/b14-13+/t17-,18-/m0/s1.
What are the key properties of ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate?
ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate has a molecular weight of 381.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R)-2-(tert-butylsulfonylamino)-5-phenyl-3-propan-2-ylpent-4-enoate is sourced from PubChem (CID 11349548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).