[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C16H17N3O8S — CID 24526449

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17N3O8S/c1-4-12(15(20)17-14-7-9(2)27-18-14)26-16(21)10-5-6-13(28(3,24)25)11(8-10)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20)
InChIKeyHOFXXVGMNYWBAF-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.87
Rot. Bonds7

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 24526449) has the molecular formula C16H17N3O8S and a molecular weight of 411.39 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID24526449
Molecular FormulaC16H17N3O8S
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17N3O8S/c1-4-12(15(20)17-14-7-9(2)27-18-14)26-16(21)10-5-6-13(28(3,24)25)11(8-10)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20)
InChIKeyHOFXXVGMNYWBAF-UHFFFAOYSA-N
XLogP1.87
TPSA158.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-chloro-2-nitrobenzoate
CID 51862492
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46644356
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651963
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651964
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42922351
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 5-bromopyridine-3-carboxylate
CID 17397365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(phenoxymethyl)benzoate
CID 24527017
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101209

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 24526449) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CCC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1cc(C)on1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is HOFXXVGMNYWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O8S/c1-4-12(15(20)17-14-7-9(2)27-18-14)26-16(21)10-5-6-13(28(3,24)25)11(8-10)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 411.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 24526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).