methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate

C9H16N2O3 — CID 103235215

IUPACmethyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCC(N)=O)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-7(9(13)14-2)4-5-11-6-8(10)12/h4,11H,3,5-6H2,1-2H3,(H2,10,12)
InChIKeyQAKOUDJDTWQNNV-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.43
Rot. Bonds6

About methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate

methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate (PubChem CID 103235215) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
PubChem CID103235215
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCC(N)=O)C(=O)OC
InChIInChI=1S/C9H16N2O3/c1-3-7(9(13)14-2)4-5-11-6-8(10)12/h4,11H,3,5-6H2,1-2H3,(H2,10,12)
InChIKeyQAKOUDJDTWQNNV-UHFFFAOYSA-N
XLogP-0.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.43
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-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
CID 103242985
methyl (Z)-4-[(4-ethoxy-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103252912
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-[(1-hydroxycyclobutyl)methylamino]but-2-enoate
CID 103268373
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 2-ethyl-4-(3-methylsulfinylpropylamino)but-2-enoate
CID 103264976
methyl 2-ethyl-4-[(2-methylcyclopropyl)methylamino]but-2-enoate
CID 103265291
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate (CID 103235215) is methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate is CCC(=CCNCC(N)=O)C(=O)OC.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate?
The InChIKey is QAKOUDJDTWQNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-7(9(13)14-2)4-5-11-6-8(10)12/h4,11H,3,5-6H2,1-2H3,(H2,10,12).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate?
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate has a molecular weight of 200.24 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103235215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).