2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid

C14H22N2O4 — CID 116537298

IUPAC2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCc1noc(C)c1C(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-7(10-8(2)16-20-9(10)3)15-12(17)11(13(18)19)14(4,5)6/h7,11H,1-6H3,(H,15,17)(H,18,19)
InChIKeyBMVXTRZEAYYDPQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid

2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537298) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537298
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
SMILESCc1noc(C)c1C(C)NC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-7(10-8(2)16-20-9(10)3)15-12(17)11(13(18)19)14(4,5)6/h7,11H,1-6H3,(H,15,17)(H,18,19)
InChIKeyBMVXTRZEAYYDPQ-UHFFFAOYSA-N
XLogP2.22
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbutanamide
CID 79236801
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 79241574
4-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]benzoic acid
CID 79230846
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
2-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxypropanamide
CID 81102218
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390007
(2R)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828295
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-hydroxypentanamide
CID 79237770
3-chloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]propanamide
CID 79237007
2-cyano-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pentanamide
CID 79236986

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid (CID 116537298) is 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid is Cc1noc(C)c1C(C)NC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is BMVXTRZEAYYDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-7(10-8(2)16-20-9(10)3)15-12(17)11(13(18)19)14(4,5)6/h7,11H,1-6H3,(H,15,17)(H,18,19).
What are the key properties of 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid?
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).