diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate

C17H27NO6 — CID 134864364

IUPACdiethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-6-22-14(19)10-8-9-13(11-12-15(20)23-7-2)18-16(21)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,18,21)/b10-8+,12-11+/t13-/m0/s1
InChIKeySVRDPGFUKHGZSD-JJXZAJGFSA-N
MW341.40 g/mol
LogP2.51
Rot. Bonds8

About diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate

diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate (PubChem CID 134864364) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate.

Molecular Properties

Compound Namediethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate
PubChem CID134864364
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Namediethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO6/c1-6-22-14(19)10-8-9-13(11-12-15(20)23-7-2)18-16(21)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,18,21)/b10-8+,12-11+/t13-/m0/s1
InChIKeySVRDPGFUKHGZSD-JJXZAJGFSA-N
XLogP2.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(3-(((tert-butoxy)carbonyl)amino)cyclobutylidene)acetate
CID 86701055
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
ethyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320584
2-Butenoic acid, 4-[(t-butoxycarbonyl)amino]-, ethyl ester
CID 5365139
(e)-Ethyl 4-(t-butoxycarbonylamino)-6-methylhept-2-enoate
CID 5365141
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
Ethyl (2E)-4-[(tert-butoxycarbonyl)amino]-6-methyl-2-heptenoate
CID 13713645
tert-butyl N-(6-oxo-3,6-dihydro-2H-pyran-3-yl)carbamate
CID 14409445
ethyl (E,5S)-4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 17748001
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 177852664
Boc-dgV-OEt
CID 10084564
Methyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-2-hexenoate
CID 46919142

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate?
The IUPAC name of diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate (CID 134864364) is diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate.
What is the SMILES notation for diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate?
The canonical SMILES for diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate is CCOC(=O)/C=C/C[C@@H](/C=C/C(=O)OCC)NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate?
The InChIKey is SVRDPGFUKHGZSD-JJXZAJGFSA-N. The full InChI is InChI=1S/C17H27NO6/c1-6-22-14(19)10-8-9-13(11-12-15(20)23-7-2)18-16(21)24-17(3,4)5/h8,10-13H,6-7,9H2,1-5H3,(H,18,21)/b10-8+,12-11+/t13-/m0/s1.
What are the key properties of diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate?
diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate has a molecular weight of 341.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4S,6E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]octa-2,6-dienedioate is sourced from PubChem (CID 134864364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).