2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

C12H16N4O5 — CID 106419376

IUPAC2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1noc(C)n1
InChIInChI=1S/C12H16N4O5/c1-6(7(2)11(18)19)10(17)15-12(20)13-5-4-9-14-8(3)21-16-9/h4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyQEGCHFMARPCVGT-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.17
Rot. Bonds5

About 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 106419376) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
PubChem CID106419376
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1noc(C)n1
InChIInChI=1S/C12H16N4O5/c1-6(7(2)11(18)19)10(17)15-12(20)13-5-4-9-14-8(3)21-16-9/h4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyQEGCHFMARPCVGT-UHFFFAOYSA-N
XLogP0.17
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.17
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

2,2,3-trimethyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106420330
2-methyl-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 106420290
2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]acetic acid
CID 106415961
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxopropanamide
CID 130667873
(2R)-5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106420382
2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106420280
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103943037
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3,4,5-trifluorophenyl)urea
CID 91907174
1-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 12955451
2,3-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-4-oxobut-2-enoic acid
CID 106394755
(2S)-2-amino-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-phenylacetamide
CID 106416224
2-amino-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide
CID 106416217

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid (CID 106419376) is 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCCc1noc(C)n1.
What is the InChIKey of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is QEGCHFMARPCVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-6(7(2)11(18)19)10(17)15-12(20)13-5-4-9-14-8(3)21-16-9/h4-5H2,1-3H3,(H,18,19)(H2,13,15,17,20).
What are the key properties of 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106419376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).