methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

C17H23NO6S — CID 102297277

IUPACmethyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC[C@@H]1O[C@H]1[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-12-4-6-14(7-5-12)25(21,22)18(11-9-16(20)23-3)10-8-15-17(24-15)13(2)19/h4-7,9,11,13,15,17,19H,8,10H2,1-3H3/b11-9+/t13-,15-,17-/m0/s1
InChIKeyNMVJOGSAQJAVJB-OMSJHEHNSA-N
MW369.44 g/mol
LogP1.21
Rot. Bonds8

About methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 102297277) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID102297277
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC[C@@H]1O[C@H]1[C@H](C)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO6S/c1-12-4-6-14(7-5-12)25(21,22)18(11-9-16(20)23-3)10-8-15-17(24-15)13(2)19/h4-7,9,11,13,15,17,19H,8,10H2,1-3H3/b11-9+/t13-,15-,17-/m0/s1
InChIKeyNMVJOGSAQJAVJB-OMSJHEHNSA-N
XLogP1.21
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297270
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
methyl (E,4S,5S)-4-ethoxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764386
methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162648952

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 102297277) is methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C/N(CC[C@@H]1O[C@H]1[C@H](C)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is NMVJOGSAQJAVJB-OMSJHEHNSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-12-4-6-14(7-5-12)25(21,22)18(11-9-16(20)23-3)10-8-15-17(24-15)13(2)19/h4-7,9,11,13,15,17,19H,8,10H2,1-3H3/b11-9+/t13-,15-,17-/m0/s1.
What are the key properties of methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 369.44 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 102297277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).