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

C12H22N2O3 — CID 77100997

IUPACmethyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(CC(N)=O)C(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-14(9(2)3)8-11(13)15/h6,9H,5,7-8H2,1-4H3,(H2,13,15)
InChIKeyPQUZLTKFSJTYMQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.69
Rot. Bonds7

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

methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate (PubChem CID 77100997) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate
PubChem CID77100997
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(CC(N)=O)C(C)C)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-14(9(2)3)8-11(13)15/h6,9H,5,7-8H2,1-4H3,(H2,13,15)
InChIKeyPQUZLTKFSJTYMQ-UHFFFAOYSA-N
XLogP0.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-4-[propan-2-yl(propyl)amino]but-2-enoate
CID 77076189
2-[ethyl(propan-2-yl)amino]acetamide
CID 22371770
methyl 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoacetate
CID 112616986
methyl 4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoate
CID 77075953
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 4-[(4-amino-4-oxobutyl)amino]-2-ethylbut-2-enoate
CID 103239746
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
CID 77114948
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
2-ethyl-4-[2-hydroxyethyl(propan-2-yl)amino]but-2-enoic acid
CID 77101213
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoate
CID 77100982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate (CID 77100997) is methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate is CCC(=CCN(CC(N)=O)C(C)C)C(=O)OC.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate?
The InChIKey is PQUZLTKFSJTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-10(12(16)17-4)6-7-14(9(2)3)8-11(13)15/h6,9H,5,7-8H2,1-4H3,(H2,13,15).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate?
methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 77100997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).