tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

C24H31NO5S — CID 11554109

IUPACtert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CO)c2ccccc2)cc1
InChIInChI=1S/C24H31NO5S/c1-19-13-15-21(16-14-19)31(28,29)25(22(18-26)20-10-6-5-7-11-20)17-9-8-12-23(27)30-24(2,3)4/h5-8,10-16,22,26H,9,17-18H2,1-4H3/b12-8+/t22-/m1/s1
InChIKeyIDVVCZOXWOQHJF-QWDXWUACSA-N
MW445.58 g/mol
LogP4.01
Rot. Bonds9

About tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate

tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (PubChem CID 11554109) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
PubChem CID11554109
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Nametert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CO)c2ccccc2)cc1
InChIInChI=1S/C24H31NO5S/c1-19-13-15-21(16-14-19)31(28,29)25(22(18-26)20-10-6-5-7-11-20)17-9-8-12-23(27)30-24(2,3)4/h5-8,10-16,22,26H,9,17-18H2,1-4H3/b12-8+/t22-/m1/s1
InChIKeyIDVVCZOXWOQHJF-QWDXWUACSA-N
XLogP4.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11269091
tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11442207
tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11306016
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methyl-N-(4-methylpent-3-enyl)benzenesulfonamide
CID 10667955
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl N-[(4-methylphenyl)sulfonylcarbamoyl]-N-(1-phenylbut-3-enyl)carbamate
CID 102342111
N-[(E)-1,5-diphenylpent-4-enyl]-N,4-dimethylbenzenesulfonamide
CID 177370389
tert-butyl N-[(4-methylphenyl)sulfonyl-[(E)-6-phenylhex-3-en-2-yl]amino]carbamate
CID 135033162
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
tert-butyl 2-[(R)-furan-2-yl-[[(E)-8-[[(1R)-1-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]-(4-methylphenyl)sulfonylamino]oct-4-enyl]-(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102129113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (CID 11554109) is tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is Cc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@H](CO)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The InChIKey is IDVVCZOXWOQHJF-QWDXWUACSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-19-13-15-21(16-14-19)31(28,29)25(22(18-26)20-10-6-5-7-11-20)17-9-8-12-23(27)30-24(2,3)4/h5-8,10-16,22,26H,9,17-18H2,1-4H3/b12-8+/t22-/m1/s1.
What are the key properties of tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate has a molecular weight of 445.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is sourced from PubChem (CID 11554109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).