ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate

C16H20N2O4 — CID 5271084

IUPACethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-2-22-15(20)11-9-13(8-10-14(17)19)18-16(21)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H2,17,19)(H,18,21)/b11-9+/t13-/m0/s1
InChIKeyAWFSWBKCNKQDQU-STRFDMGBSA-N
MW304.35 g/mol
LogP1.17
Rot. Bonds8

About ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate (PubChem CID 5271084) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate
PubChem CID5271084
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1
InChIInChI=1S/C16H20N2O4/c1-2-22-15(20)11-9-13(8-10-14(17)19)18-16(21)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H2,17,19)(H,18,21)/b11-9+/t13-/m0/s1
InChIKeyAWFSWBKCNKQDQU-STRFDMGBSA-N
XLogP1.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate (CID 5271084) is ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate?
The InChIKey is AWFSWBKCNKQDQU-STRFDMGBSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-22-15(20)11-9-13(8-10-14(17)19)18-16(21)12-6-4-3-5-7-12/h3-7,9,11,13H,2,8,10H2,1H3,(H2,17,19)(H,18,21)/b11-9+/t13-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-benzamido-7-oxohept-2-enoate is sourced from PubChem (CID 5271084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).