2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

C10H12N4O5 — CID 106401317

IUPAC2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C10H12N4O5/c1-5(6(2)9(16)17)8(15)13-10(18)11-3-7-12-4-19-14-7/h4H,3H2,1-2H3,(H,16,17)(H2,11,13,15,18)
InChIKeyVFQGFDJMGBTMCU-UHFFFAOYSA-N
MW268.23 g/mol
LogP-0.18
Rot. Bonds4

About 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 106401317) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID106401317
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Name2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCc1ncon1
InChIInChI=1S/C10H12N4O5/c1-5(6(2)9(16)17)8(15)13-10(18)11-3-7-12-4-19-14-7/h4H,3H2,1-2H3,(H,16,17)(H2,11,13,15,18)
InChIKeyVFQGFDJMGBTMCU-UHFFFAOYSA-N
XLogP-0.18
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 106401316
2-(1,2,4-oxadiazol-3-ylmethylamino)-2-oxoacetic acid
CID 106406078
2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
CID 106405226
N-(1,2,4-oxadiazol-3-ylmethyl)-3-oxobutanamide
CID 106398468
2,3-dimethyl-4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992250
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
2-[[2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)acetyl]amino]acetic acid
CID 106403233
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
4,4-dimethyl-2-[(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 106403284
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419376

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 106401317) is 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCc1ncon1.
What is the InChIKey of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is VFQGFDJMGBTMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-5(6(2)9(16)17)8(15)13-10(18)11-3-7-12-4-19-14-7/h4H,3H2,1-2H3,(H,16,17)(H2,11,13,15,18).
What are the key properties of 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 268.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 106401317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).