ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate

C14H19NO4S — CID 71659094

IUPACethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H19NO4S/c1-3-19-20(17,18)10-9-14(15-12(2)16)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,15,16)/b10-9+/t14-/m1/s1
InChIKeyPADINZDKNRSYIG-ATWMFIQVSA-N
MW297.38 g/mol
LogP1.61
Rot. Bonds7

About ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate

ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate (PubChem CID 71659094) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate.

Molecular Properties

Compound Nameethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate
PubChem CID71659094
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Nameethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H19NO4S/c1-3-19-20(17,18)10-9-14(15-12(2)16)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,15,16)/b10-9+/t14-/m1/s1
InChIKeyPADINZDKNRSYIG-ATWMFIQVSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N~1~-butyl-N~2~-(methylsulfonyl)-N~2~-(2-phenylethyl)glycinamide
CID 2236744
N~1~-ethyl-N~2~-(methylsulfonyl)-N~2~-(2-phenylethyl)glycinamide
CID 2219097
N~2~-(methylsulfonyl)-N~2~-(2-phenylethyl)-N~1~-propylglycinamide
CID 2222479
N~1~-isopropyl-N~2~-(methylsulfonyl)-N~2~-(2-phenylethyl)glycinamide
CID 2228569
ethyl (E,3S)-3-[[(E)-4-oxo-6-phenylhex-5-enoyl]amino]-4-phenylbut-1-ene-1-sulfonate
CID 71659093
2-acetamido-N-[(E)-3-methylsulfonylprop-2-enyl]-3-phenylpropanamide
CID 44266957
2-[cyclohexyl(methylsulfonyl)amino]-N-(2-phenylethyl)acetamide
CID 1815821
ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
(E,3S)-3-acetamido-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659095
2-(Cyclopropylamino)-2-oxo-1-phenyl-ethanesulfonic acid
CID 127027512
Acetamide, N-[1-(phenylmethyl)propyl]-
CID 2826983

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate?
The IUPAC name of ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate (CID 71659094) is ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate.
What is the SMILES notation for ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate?
The canonical SMILES for ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate is CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(C)=O.
What is the InChIKey of ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate?
The InChIKey is PADINZDKNRSYIG-ATWMFIQVSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-19-20(17,18)10-9-14(15-12(2)16)11-13-7-5-4-6-8-13/h4-10,14H,3,11H2,1-2H3,(H,15,16)/b10-9+/t14-/m1/s1.
What are the key properties of ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate?
ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate has a molecular weight of 297.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-acetamido-4-phenylbut-1-ene-1-sulfonate is sourced from PubChem (CID 71659094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).