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

C12H20N2O4 — CID 59532893

IUPACpropan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
SMILESC=CC(=O)NCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H20N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,14,16)
InChIKeyIPLFUDHLGDQBLR-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds8

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

propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate (PubChem CID 59532893) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
PubChem CID59532893
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namepropan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
SMILESC=CC(=O)NCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H20N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,14,16)
InChIKeyIPLFUDHLGDQBLR-UHFFFAOYSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
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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Related Compounds

methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
Propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
Propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 59532836
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849
Propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
CID 59532853
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
Propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
Methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 87413347
1-O-methyl 4-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 88563664

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The IUPAC name of propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate (CID 59532893) is propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate.
What is the SMILES notation for propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The canonical SMILES for propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate is C=CC(=O)NCCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
The InChIKey is IPLFUDHLGDQBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-10(15)13-7-8-14-11(16)5-6-12(17)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,15)(H,14,16).
What are the key properties of propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate?
propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate is sourced from PubChem (CID 59532893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).