4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid

C11H18N2O5 — CID 77055930

IUPAC4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOCC(NC(=O)NC(=O)C=CC(=O)O)C(C)C
InChIInChI=1S/C11H18N2O5/c1-7(2)8(6-18-3)12-11(17)13-9(14)4-5-10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyUTAXYKXRKMZCRO-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.12
Rot. Bonds6

About 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77055930) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77055930
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOCC(NC(=O)NC(=O)C=CC(=O)O)C(C)C
InChIInChI=1S/C11H18N2O5/c1-7(2)8(6-18-3)12-11(17)13-9(14)4-5-10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H2,12,13,14,17)
InChIKeyUTAXYKXRKMZCRO-UHFFFAOYSA-N
XLogP0.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

6-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 65048210
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259
(E)-3-[(1-methoxy-3-methylbutan-2-yl)amino]prop-2-enoic acid
CID 103254055
(2S)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048182
(2R)-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 79010313
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
N-[(2S)-1-methoxy-3-methylbutan-2-yl]acetamide
CID 167034901
N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053654
(2S)-3-hydroxy-2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 65048667
4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 77009574
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]butanoic acid
CID 65048026
2-methoxy-3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]propanoic acid
CID 106110258

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77055930) is 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid is COCC(NC(=O)NC(=O)C=CC(=O)O)C(C)C.
What is the InChIKey of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is UTAXYKXRKMZCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-7(2)8(6-18-3)12-11(17)13-9(14)4-5-10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77055930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).