2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid

C11H19NO4 — CID 20522608

IUPAC2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)/C=C(\C)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h6-7,10,12H,5H2,1-4H3,(H,14,15)/b8-6+
InChIKeyWLRWJMWIUZZOAL-SOFGYWHQSA-N
MW229.28 g/mol
LogP1.15
Rot. Bonds6

About 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid

2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid (PubChem CID 20522608) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
PubChem CID20522608
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)/C=C(\C)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h6-7,10,12H,5H2,1-4H3,(H,14,15)/b8-6+
InChIKeyWLRWJMWIUZZOAL-SOFGYWHQSA-N
XLogP1.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-3-hydroxybutanoic acid
CID 88753259
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
CID 72712280
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
CID 173434079
CID 173434079
CID 70551914
CID 70551914
potassium (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoate
CID 23709840
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 102269127
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid (CID 20522608) is 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid is CCOC(=O)/C=C(\C)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is WLRWJMWIUZZOAL-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h6-7,10,12H,5H2,1-4H3,(H,14,15)/b8-6+.
What are the key properties of 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid?
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 20522608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).