ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate

C13H21NO4 — CID 59869348

IUPACethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(=O)CC
InChIInChI=1S/C13H21NO4/c1-4-7-10(8-9-12(16)18-6-3)14-13(17)11(15)5-2/h8-10H,4-7H2,1-3H3,(H,14,17)/b9-8+/t10-/m0/s1
InChIKeyRLCGBUPOGHAXBO-DDXVTDLHSA-N
MW255.31 g/mol
LogP1.37
Rot. Bonds8

About ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate

ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate (PubChem CID 59869348) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate
PubChem CID59869348
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate
SMILESCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(=O)CC
InChIInChI=1S/C13H21NO4/c1-4-7-10(8-9-12(16)18-6-3)14-13(17)11(15)5-2/h8-10H,4-7H2,1-3H3,(H,14,17)/b9-8+/t10-/m0/s1
InChIKeyRLCGBUPOGHAXBO-DDXVTDLHSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate (CID 59869348) is ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate is CCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(=O)CC.
What is the InChIKey of ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate?
The InChIKey is RLCGBUPOGHAXBO-DDXVTDLHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-7-10(8-9-12(16)18-6-3)14-13(17)11(15)5-2/h8-10H,4-7H2,1-3H3,(H,14,17)/b9-8+/t10-/m0/s1.
What are the key properties of ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate?
ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-(2-oxobutanoylamino)hept-2-enoate is sourced from PubChem (CID 59869348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).