2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H18N2O6S — CID 43171999

IUPAC2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCc1noc(C)c1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-4-8-10(7(2)20-14-8)11(15)13-9(12(16)17)5-6-21(3,18)19/h9H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyIZCKZFPMDARBPM-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.16
Rot. Bonds7

About 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43171999) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43171999
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCc1noc(C)c1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H18N2O6S/c1-4-8-10(7(2)20-14-8)11(15)13-9(12(16)17)5-6-21(3,18)19/h9H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyIZCKZFPMDARBPM-UHFFFAOYSA-N
XLogP0.16
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]pentanedioic acid
CID 61151729
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]butanedioic acid
CID 78910383
2-[(4-methyl-1,2-oxazole-5-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 66336140
3-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43418034
3-ethyl-N-(1-hydroxy-3-methylbutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 79255223
methyl 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]propanoate
CID 60668865
3-ethyl-5-methyl-1,2-oxazole-4-carboxylic acid
CID 2063310
2-[(2,3,4,5,6-pentamethylbenzoyl)amino]pentanoic acid
CID 43630457
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
3-ethyl-5-methyl-N-(2-pyrrolidin-1-ylsulfonylethyl)-1,2-oxazole-4-carboxamide
CID 74244514
N-[cyclopropyl(phenyl)methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 42929290
3-ethyl-5-methyl-N-[(1S)-1-pyridin-4-ylethyl]-1,2-oxazole-4-carboxamide
CID 27233350

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 43171999) is 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is CCc1noc(C)c1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is IZCKZFPMDARBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-4-8-10(7(2)20-14-8)11(15)13-9(12(16)17)5-6-21(3,18)19/h9H,4-6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 318.35 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).