ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

C12H20N2O4 — CID 138741807

IUPACethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C12H20N2O4/c1-4-18-11(16)6-5-10(15)13-7-8-14-12(17)9(2)3/h2,4-8H2,1,3H3,(H,13,15)(H,14,17)
InChIKeyBNLPLQANDDGEAE-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds8

About ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (PubChem CID 138741807) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
PubChem CID138741807
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C12H20N2O4/c1-4-18-11(16)6-5-10(15)13-7-8-14-12(17)9(2)3/h2,4-8H2,1,3H3,(H,13,15)(H,14,17)
InChIKeyBNLPLQANDDGEAE-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

methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
N-[3-(ethylamino)-3-oxopropyl]-2-methylprop-2-enamide
CID 87413297
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-oxo-4-(pent-3-ynylamino)butanoate
CID 104581218
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
CID 103528159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (CID 138741807) is ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is C=C(C)C(=O)NCCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The InChIKey is BNLPLQANDDGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-18-11(16)6-5-10(15)13-7-8-14-12(17)9(2)3/h2,4-8H2,1,3H3,(H,13,15)(H,14,17).
What are the key properties of ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate 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 ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 138741807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).