ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate

C14H23NO4 — CID 16752890

IUPACethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate
SMILESC=CC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/b10-9+/t11-/m0/s1
InChIKeyHFZVMBYWWYKOIC-USKTWTLRSA-N
MW269.34 g/mol
LogP2.58
Rot. Bonds6

About ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate

ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate (PubChem CID 16752890) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate.

Molecular Properties

Compound Nameethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate
PubChem CID16752890
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate
SMILESC=CC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/b10-9+/t11-/m0/s1
InChIKeyHFZVMBYWWYKOIC-USKTWTLRSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(((tert-butoxy)carbonyl)amino)but-3-enoate
CID 53414778
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
2,2-difluorobut-3-enyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 117617030
2,2-Difluorobut-3-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123543496
[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 130254177
ethyl (E)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 141315047
(S)-2-Tert-butoxycarbonylamino-pent-3-enoic acid ethyl ester
CID 10105834
Ethyl (e)-2-t-butoxycarbonylamino-5-hydroxy-3-pentenoate
CID 14631425
[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-3-enyl] acetate
CID 16046442
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 51041485
Methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoate
CID 102314414
Ethyl (e)-2-t-butoxycarbonylamino-5-hydroxy-3-hexenoate
CID 129710219

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate?
The IUPAC name of ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate (CID 16752890) is ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate.
What is the SMILES notation for ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate?
The canonical SMILES for ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate is C=CC/C=C/[C@H](NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate?
The InChIKey is HFZVMBYWWYKOIC-USKTWTLRSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-8-9-10-11(12(16)18-7-2)15-13(17)19-14(3,4)5/h6,9-11H,1,7-8H2,2-5H3,(H,15,17)/b10-9+/t11-/m0/s1.
What are the key properties of ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate?
ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate has a molecular weight of 269.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-3,6-dienoate is sourced from PubChem (CID 16752890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).