(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid

C11H19NO4 — CID 167486900

IUPAC(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)8-12(4)7-5-6-9(13)14/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+
InChIKeyCTAMTPFXPJNLJZ-AATRIKPKSA-N
MW229.28 g/mol
LogP0.90
Rot. Bonds5

About (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid

(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid (PubChem CID 167486900) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
PubChem CID167486900
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)8-12(4)7-5-6-9(13)14/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+
InChIKeyCTAMTPFXPJNLJZ-AATRIKPKSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.90
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

4-[Bis(2-methoxyethyl)amino]but-2-enoic acid
CID 57192327
(E)-4-(bis(2-methoxyethyl)amino)but-2-enoic acid
CID 62341954
4-[N-(t-butyloxycarbonyl)methylamino]-crotonic acid
CID 86609342
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]but-2-enoic acid
CID 88457195
(E)-4-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]but-2-enoic acid
CID 88457249
(E)-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]but-2-enoic acid
CID 88612819
(E)-4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 89382110
4-[[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid
CID 91459636
4-[2-Methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 123622499
methyl (E)-4-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]but-2-enoate
CID 167487232
(E)-4-[methyl-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]but-2-enoic acid
CID 167487305
(E)-but-2-enedioic acid;ethyl 2-(dimethylamino)acetate
CID 174434486

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid (CID 167486900) is (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CC(=O)OC(C)(C)C.
What is the InChIKey of (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid?
The InChIKey is CTAMTPFXPJNLJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)8-12(4)7-5-6-9(13)14/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+.
What are the key properties of (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid?
(E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]but-2-enoic acid is sourced from PubChem (CID 167486900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).