ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate

C27H39NO8 — CID 24879559

IUPACethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]1([C@@H](C)Oc2ccc([C@@H](COC3CCCCO3)NC(=O)OC(C)(C)C)cc2)CO1
InChIInChI=1S/C27H39NO8/c1-6-31-23(29)14-15-27(18-34-27)19(2)35-21-12-10-20(11-13-21)22(28-25(30)36-26(3,4)5)17-33-24-9-7-8-16-32-24/h10-15,19,22,24H,6-9,16-18H2,1-5H3,(H,28,30)/b15-14+/t19-,22-,24?,27+/m1/s1
InChIKeyFWASULNLKPWFEQ-UXGPTFECSA-N
MW505.61 g/mol
LogP4.45
Rot. Bonds11

About ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate

ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate (PubChem CID 24879559) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
PubChem CID24879559
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Nameethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@]1([C@@H](C)Oc2ccc([C@@H](COC3CCCCO3)NC(=O)OC(C)(C)C)cc2)CO1
InChIInChI=1S/C27H39NO8/c1-6-31-23(29)14-15-27(18-34-27)19(2)35-21-12-10-20(11-13-21)22(28-25(30)36-26(3,4)5)17-33-24-9-7-8-16-32-24/h10-15,19,22,24H,6-9,16-18H2,1-5H3,(H,28,30)/b15-14+/t19-,22-,24?,27+/m1/s1
InChIKeyFWASULNLKPWFEQ-UXGPTFECSA-N
XLogP4.45
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[4-[(1R)-1-[(2R)-2-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]ethoxy]phenyl]-2-(oxan-2-yloxy)ethyl]carbamate
CID 134941327
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
CID 68619436
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
ethyl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 15839787
ethyl (Z)-4-[(2R)-oxan-2-yl]oxybut-2-enoate
CID 129386524
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
tert-butyl N-[(1R)-1-[1-(benzenesulfonyl)cyclopropyl]-2-(oxan-2-yloxy)ethyl]carbamate
CID 11144370
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(4-propan-2-yloxyphenyl)ethyl]carbamate
CID 125497734
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086159
[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate (CID 24879559) is ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@]1([C@@H](C)Oc2ccc([C@@H](COC3CCCCO3)NC(=O)OC(C)(C)C)cc2)CO1.
What is the InChIKey of ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?
The InChIKey is FWASULNLKPWFEQ-UXGPTFECSA-N. The full InChI is InChI=1S/C27H39NO8/c1-6-31-23(29)14-15-27(18-34-27)19(2)35-21-12-10-20(11-13-21)22(28-25(30)36-26(3,4)5)17-33-24-9-7-8-16-32-24/h10-15,19,22,24H,6-9,16-18H2,1-5H3,(H,28,30)/b15-14+/t19-,22-,24?,27+/m1/s1.
What are the key properties of ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate has a molecular weight of 505.61 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxy)ethyl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 24879559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).