ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate

C17H29NO5 — CID 134947169

IUPACethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C17H29NO5/c1-7-9-13(10-11-14(20)22-8-2)15(12(3)19)18-16(21)23-17(4,5)6/h10-11,13,15H,7-9H2,1-6H3,(H,18,21)/b11-10+/t13-,15+/m0/s1
InChIKeyFGNZZGWAJDWTFM-VLMQMFMZSA-N
MW327.42 g/mol
LogP3.00
Rot. Bonds8

About ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate

ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate (PubChem CID 134947169) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate
PubChem CID134947169
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C17H29NO5/c1-7-9-13(10-11-14(20)22-8-2)15(12(3)19)18-16(21)23-17(4,5)6/h10-11,13,15H,7-9H2,1-6H3,(H,18,21)/b11-10+/t13-,15+/m0/s1
InChIKeyFGNZZGWAJDWTFM-VLMQMFMZSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate (CID 134947169) is ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate is CCC[C@@H](/C=C/C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate?
The InChIKey is FGNZZGWAJDWTFM-VLMQMFMZSA-N. The full InChI is InChI=1S/C17H29NO5/c1-7-9-13(10-11-14(20)22-8-2)15(12(3)19)18-16(21)23-17(4,5)6/h10-11,13,15H,7-9H2,1-6H3,(H,18,21)/b11-10+/t13-,15+/m0/s1.
What are the key properties of ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate?
ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate has a molecular weight of 327.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-4-propylhept-2-enoate is sourced from PubChem (CID 134947169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).