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

C12H18N4O5 — CID 106419385

IUPAC2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1noc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H18N4O5/c1-7-14-9(21-16-7)4-5-13-11(20)15-8(17)6-12(2,3)10(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyJDXKPTPGCUGQGV-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.25
Rot. Bonds6

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

2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 106419385) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID106419385
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1noc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)n1
InChIInChI=1S/C12H18N4O5/c1-7-14-9(21-16-7)4-5-13-11(20)15-8(17)6-12(2,3)10(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,15,17,20)
InChIKeyJDXKPTPGCUGQGV-UHFFFAOYSA-N
XLogP0.25
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 65302481
3-chloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]propanamide
CID 106421413
3-(methylamino)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106416348
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420746
2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468
2-iodo-3,3-dimethyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 89148487
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]cyclopropane-1-carboxylic acid
CID 113363786
(2S)-4-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106420662
1-(2-hydroxy-2,3-dimethylpentyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 111121157
3-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106415377
2-[tert-butyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 106420555
1-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 106420807

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 106419385) is 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid is Cc1noc(CCNC(=O)NC(=O)CC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is JDXKPTPGCUGQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7-14-9(21-16-7)4-5-13-11(20)15-8(17)6-12(2,3)10(18)19/h4-6H2,1-3H3,(H,18,19)(H2,13,15,17,20).
What are the key properties of 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 106419385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).