methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate

C12H22N2O3 — CID 103239189

IUPACmethyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
SMILESCCC(=CCNCC(=O)NC(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-13-8-11(15)14-9(2)3/h6,9,13H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyNRAMPLXOQTWDGY-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.61
Rot. Bonds7

About methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate

methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate (PubChem CID 103239189) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
PubChem CID103239189
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
SMILESCCC(=CCNCC(=O)NC(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-13-8-11(15)14-9(2)3/h6,9,13H,5,7-8H2,1-4H3,(H,14,15)
InChIKeyNRAMPLXOQTWDGY-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.61
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'}

Analyze methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate with MolForge

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Related Compounds

methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
methyl 2-ethyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoate
CID 106294424
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate (CID 103239189) is methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate is CCC(=CCNCC(=O)NC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate?
The InChIKey is NRAMPLXOQTWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-13-8-11(15)14-9(2)3/h6,9,13H,5,7-8H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate?
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate is sourced from PubChem (CID 103239189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).