4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H16N2O6 — CID 76992069

IUPAC4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H16N2O6/c1-6(7(2)10(16)17)9(15)13-11(18)12-5-4-8(14)19-3/h4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyUVLGBUJCWTYDJD-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.20
Rot. Bonds5

About 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992069) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992069
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C11H16N2O6/c1-6(7(2)10(16)17)9(15)13-11(18)12-5-4-8(14)19-3/h4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18)
InChIKeyUVLGBUJCWTYDJD-UHFFFAOYSA-N
XLogP-0.20
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992029
2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
CID 104866087
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419376
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992288
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 104865608
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892
methyl 3-(carboniodidoylamino)propanoate
CID 129042204

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992069) is 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)CCNC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UVLGBUJCWTYDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-6(7(2)10(16)17)9(15)13-11(18)12-5-4-8(14)19-3/h4-5H2,1-3H3,(H,16,17)(H2,12,13,15,18).
What are the key properties of 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 272.26 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).