methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate

C18H25NO6S — CID 10596129

IUPACmethyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C\CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-14-9-11-15(12-10-14)26(22,23)19(17(21)25-18(2,3)4)13-7-6-8-16(20)24-5/h6,8-12H,7,13H2,1-5H3/b8-6-
InChIKeyHYMHOCMCMRBWDW-VURMDHGXSA-N
MW383.47 g/mol
LogP3.04
Rot. Bonds6

About methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate

methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate (PubChem CID 10596129) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
PubChem CID10596129
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Namemethyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C\CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO6S/c1-14-9-11-15(12-10-14)26(22,23)19(17(21)25-18(2,3)4)13-7-6-8-16(20)24-5/h6,8-12H,7,13H2,1-5H3/b8-6-
InChIKeyHYMHOCMCMRBWDW-VURMDHGXSA-N
XLogP3.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl (Z)-5-[[(2S)-1-bromopropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11442207
tert-butyl (E)-5-[[(2S)-1-hydroxypropan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11269091
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
tert-butyl (E)-5-[[(2S)-1-bromo-3-methylbutan-2-yl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11306016
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
CID 101106526
tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537
tert-butyl (E)-5-[[(1S)-2-hydroxy-1-phenylethyl]-(4-methylphenyl)sulfonylamino]pent-2-enoate
CID 11554109
tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The IUPAC name of methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate (CID 10596129) is methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate is COC(=O)/C=C\CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The InChIKey is HYMHOCMCMRBWDW-VURMDHGXSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-14-9-11-15(12-10-14)26(22,23)19(17(21)25-18(2,3)4)13-7-6-8-16(20)24-5/h6,8-12H,7,13H2,1-5H3/b8-6-.
What are the key properties of methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate has a molecular weight of 383.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate is sourced from PubChem (CID 10596129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).