methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate

C11H20N2O3 — CID 103242985

IUPACmethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC(C)(C)C(N)=O)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-5-8(9(14)16-4)6-7-13-11(2,3)10(12)15/h6,13H,5,7H2,1-4H3,(H2,12,15)
InChIKeyDKMXPTRIPJTECF-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.35
Rot. Bonds6

About methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate

methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate (PubChem CID 103242985) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
PubChem CID103242985
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCNC(C)(C)C(N)=O)C(=O)OC
InChIInChI=1S/C11H20N2O3/c1-5-8(9(14)16-4)6-7-13-11(2,3)10(12)15/h6,13H,5,7H2,1-4H3,(H2,12,15)
InChIKeyDKMXPTRIPJTECF-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
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 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
CID 77100393
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl 2-ethyl-4-(morpholin-4-ylamino)but-2-enoate
CID 103261045
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 2-ethyl-4-(3-methoxy-3-methylbutoxy)but-2-enoate
CID 106664747
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate (CID 103242985) is methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate is CCC(=CCNC(C)(C)C(N)=O)C(=O)OC.
What is the InChIKey of methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate?
The InChIKey is DKMXPTRIPJTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-8(9(14)16-4)6-7-13-11(2,3)10(12)15/h6,13H,5,7H2,1-4H3,(H2,12,15).
What are the key properties of methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate?
methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103242985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).