methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate

C10H16N2O4 — CID 88563671

IUPACmethyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
SMILESC=CC(=O)NCCNC(=O)CCC(=O)OC
InChIInChI=1S/C10H16N2O4/c1-3-8(13)11-6-7-12-9(14)4-5-10(15)16-2/h3H,1,4-7H2,2H3,(H,11,13)(H,12,14)
InChIKeyARONVYVVRQREQX-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.64
Rot. Bonds7

About methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate

methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate (PubChem CID 88563671) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
PubChem CID88563671
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
SMILESC=CC(=O)NCCNC(=O)CCC(=O)OC
InChIInChI=1S/C10H16N2O4/c1-3-8(13)11-6-7-12-9(14)4-5-10(15)16-2/h3H,1,4-7H2,2H3,(H,11,13)(H,12,14)
InChIKeyARONVYVVRQREQX-UHFFFAOYSA-N
XLogP-0.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate (CID 88563671) is methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate is C=CC(=O)NCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The InChIKey is ARONVYVVRQREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-8(13)11-6-7-12-9(14)4-5-10(15)16-2/h3H,1,4-7H2,2H3,(H,11,13)(H,12,14).
What are the key properties of methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate has a molecular weight of 228.25 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate is sourced from PubChem (CID 88563671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).