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

C19H29NO5S — CID 11269091

IUPACtert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@@H](C)CO)cc1
InChIInChI=1S/C19H29NO5S/c1-15-9-11-17(12-10-15)26(23,24)20(16(2)14-21)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16,21H,7,13-14H2,1-5H3/b8-6+/t16-/m0/s1
InChIKeyYOMFNSHHKSMYQW-BVBGJJFLSA-N
MW383.51 g/mol
LogP2.65
Rot. Bonds8

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

tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (PubChem CID 11269091) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
PubChem CID11269091
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nametert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
SMILESCc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@@H](C)CO)cc1
InChIInChI=1S/C19H29NO5S/c1-15-9-11-17(12-10-15)26(23,24)20(16(2)14-21)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16,21H,7,13-14H2,1-5H3/b8-6+/t16-/m0/s1
InChIKeyYOMFNSHHKSMYQW-BVBGJJFLSA-N
XLogP2.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.65
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 (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
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl (Z)-5-[propan-2-yl(propyl)amino]pent-2-enoate
CID 144846085
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
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
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate (CID 11269091) is tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is Cc1ccc(S(=O)(=O)N(CC/C=C/C(=O)OC(C)(C)C)[C@@H](C)CO)cc1.
What is the InChIKey of tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
The InChIKey is YOMFNSHHKSMYQW-BVBGJJFLSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-15-9-11-17(12-10-15)26(23,24)20(16(2)14-21)13-7-6-8-18(22)25-19(3,4)5/h6,8-12,16,21H,7,13-14H2,1-5H3/b8-6+/t16-/m0/s1.
What are the key properties of tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate?
tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate has a molecular weight of 383.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate is sourced from PubChem (CID 11269091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).