4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H19NO4 — CID 104873644

IUPAC4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)(C)C(C)O
InChIInChI=1S/C11H19NO4/c1-6(7(2)10(15)16)9(14)12-11(4,5)8(3)13/h8,13H,1-5H3,(H,12,14)(H,15,16)
InChIKeyQSGCUWJTMBVOFG-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.68
Rot. Bonds4

About 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 104873644) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID104873644
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)(C)C(C)O
InChIInChI=1S/C11H19NO4/c1-6(7(2)10(15)16)9(14)12-11(4,5)8(3)13/h8,13H,1-5H3,(H,12,14)(H,15,16)
InChIKeyQSGCUWJTMBVOFG-UHFFFAOYSA-N
XLogP0.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104827527
2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 14182762
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
(Z)-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167347
2,3-dimethyl-4-(2-methylbut-3-yn-2-ylamino)-4-oxobut-2-enoic acid
CID 77014818
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77055671
CID 159556955
CID 159556955
(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 55170034
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
2,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 76993196

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 104873644) is 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)(C)C(C)O.
What is the InChIKey of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QSGCUWJTMBVOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6(7(2)10(15)16)9(14)12-11(4,5)8(3)13/h8,13H,1-5H3,(H,12,14)(H,15,16).
What are the key properties of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 104873644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).