methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate

C14H25NO4 — CID 103245755

IUPACmethyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
SMILESCCC(=CCNC(CC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-6-11(13(16)18-4)7-8-15-12(9-10(2)3)14(17)19-5/h7,10,12,15H,6,8-9H2,1-5H3
InChIKeyWIAROSOMIOWDRN-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.67
Rot. Bonds8

About methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate

methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate (PubChem CID 103245755) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
PubChem CID103245755
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
SMILESCCC(=CCNC(CC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H25NO4/c1-6-11(13(16)18-4)7-8-15-12(9-10(2)3)14(17)19-5/h7,10,12,15H,6,8-9H2,1-5H3
InChIKeyWIAROSOMIOWDRN-UHFFFAOYSA-N
XLogP1.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate with MolForge

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Related Compounds

methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
CID 80547759
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 4-methyl-2-[[4-(methylamino)-4-oxobutyl]amino]pentanoate
CID 63892059
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate (CID 103245755) is methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate is CCC(=CCNC(CC(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate?
The InChIKey is WIAROSOMIOWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-11(13(16)18-4)7-8-15-12(9-10(2)3)14(17)19-5/h7,10,12,15H,6,8-9H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate?
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate has a molecular weight of 271.36 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate is sourced from PubChem (CID 103245755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).