[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate

C16H17N3O6 — CID 40938457

IUPAC[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCC[C@H](OC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17N3O6/c1-4-12(15(20)17-13-8-10(3)25-18-13)24-16(21)14-9(2)6-5-7-11(14)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20)/t12-/m0/s1
InChIKeyLKIWSLWZBAIETB-LBPRGKRZSA-N
MW347.33 g/mol
LogP2.77
Rot. Bonds6

About [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate

[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 40938457) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID40938457
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCC[C@H](OC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1
InChIInChI=1S/C16H17N3O6/c1-4-12(15(20)17-13-8-10(3)25-18-13)24-16(21)14-9(2)6-5-7-11(14)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20)/t12-/m0/s1
InChIKeyLKIWSLWZBAIETB-LBPRGKRZSA-N
XLogP2.77
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate with MolForge

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Related Compounds

[(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] 4-methylsulfonyl-3-nitrobenzoate
CID 24526449
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3-iodobenzoate
CID 46644211
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(methylamino)benzoate
CID 16572251
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2,5-dimethylbenzoate
CID 41037166
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-hydroxybenzoate
CID 41037165
[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] (E)-3-phenylprop-2-enoate
CID 46683493
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-(difluoromethoxy)benzoate
CID 18100896
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 16576160
N-(5-methyl-1,2-oxazol-3-yl)-2-[(E)-(2-methylphenyl)methylideneamino]oxybutanamide
CID 42923822
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate (CID 40938457) is [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate is CC[C@H](OC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1.
What is the InChIKey of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is LKIWSLWZBAIETB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-4-12(15(20)17-13-8-10(3)25-18-13)24-16(21)14-9(2)6-5-7-11(14)19(22)23/h5-8,12H,4H2,1-3H3,(H,17,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate?
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 347.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 40938457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).