ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate

C17H25NO5S — CID 71659091

IUPACethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-5-22-24(20,21)12-11-15(13-14-9-7-6-8-10-14)18-16(19)23-17(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,18,19)/b12-11+/t15-/m1/s1
InChIKeyKEHAJIGTQHDQRY-AYJWMTRPSA-N
MW355.46 g/mol
LogP3.00
Rot. Bonds7

About ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate

ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate (PubChem CID 71659091) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate
PubChem CID71659091
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nameethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-5-22-24(20,21)12-11-15(13-14-9-7-6-8-10-14)18-16(19)23-17(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,18,19)/b12-11+/t15-/m1/s1
InChIKeyKEHAJIGTQHDQRY-AYJWMTRPSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl [1-(benzylsulfonyl)piperidin-4-yl]methylcarbamate
CID 24761445
tert-butyl N-[[2-[(E)-2-(butylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60156758
tert-butyl N-[[2-[(E)-2-(octylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156754
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60160203
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
ethyl (E,3S)-3-acetamido-4-phenyl-but-1-ene-1-sulfonate
CID 71659094
(E,3S)-3-acetamido-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659095
Amphetamine, N-propoxycarbonyl-
CID 6420535
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
tert-butyl N-(1-phenyl-3-sulfanylpropan-2-yl)carbamate
CID 18988649
tert-butyl N-[1-(chlorosulfonyl)-4-phenylbutan-2-yl]carbamate
CID 87987174
tert-butyl N-{2-[4-(chlorosulfonyl)phenyl]ethyl}carbamate
CID 137965670

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate?
The IUPAC name of ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate (CID 71659091) is ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate.
What is the SMILES notation for ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate?
The canonical SMILES for ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate is CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate?
The InChIKey is KEHAJIGTQHDQRY-AYJWMTRPSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-5-22-24(20,21)12-11-15(13-14-9-7-6-8-10-14)18-16(19)23-17(2,3)4/h6-12,15H,5,13H2,1-4H3,(H,18,19)/b12-11+/t15-/m1/s1.
What are the key properties of ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate?
ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate has a molecular weight of 355.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-1-ene-1-sulfonate is sourced from PubChem (CID 71659091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).