(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H17NO5 — CID 55167347

IUPAC(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)C(C)(C)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-6(7(2)9(14)15)8(13)12-11(3,4)10(16)17-5/h1-5H3,(H,12,13)(H,14,15)/b7-6-
InChIKeyDQVRGEYGBWKPPY-SREVYHEPSA-N
MW243.26 g/mol
LogP0.48
Rot. Bonds4

About (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167347) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167347
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)C(C)(C)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C11H17NO5/c1-6(7(2)9(14)15)8(13)12-11(3,4)10(16)17-5/h1-5H3,(H,12,13)(H,14,15)/b7-6-
InChIKeyDQVRGEYGBWKPPY-SREVYHEPSA-N
XLogP0.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104873644
methyl 2-[2-(azetidin-3-ylidene)propanoylamino]-2-methylpropanoate
CID 116675657
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 14182762
4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104827527

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167347) is (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)C(C)(C)NC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DQVRGEYGBWKPPY-SREVYHEPSA-N. The full InChI is InChI=1S/C11H17NO5/c1-6(7(2)9(14)15)8(13)12-11(3,4)10(16)17-5/h1-5H3,(H,12,13)(H,14,15)/b7-6-.
What are the key properties of (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).