(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

C16H17N3O6S — CID 55312204

IUPAC(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)C(C)SCC(=O)OCc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H17N3O6S/c1-10-6-14(18-25-10)17-16(21)11(2)26-9-15(20)24-8-12-4-3-5-13(7-12)19(22)23/h3-7,11H,8-9H2,1-2H3,(H,17,18,21)
InChIKeyCQIIMIYQYTUSNT-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.69
Rot. Bonds8

About (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate

(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 55312204) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID55312204
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCc1cc(NC(=O)C(C)SCC(=O)OCc2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C16H17N3O6S/c1-10-6-14(18-25-10)17-16(21)11(2)26-9-15(20)24-8-12-4-3-5-13(7-12)19(22)23/h3-7,11H,8-9H2,1-2H3,(H,17,18,21)
InChIKeyCQIIMIYQYTUSNT-UHFFFAOYSA-N
XLogP2.69
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Related Compounds

phenacyl 2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953628
2-[2-(methoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51074464
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953626
(2R)-2-benzylsulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9459484
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961
(2S)-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7935200
(2S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 94199759
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7952600
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 8606866
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-phenylhydrazinyl)ethyl]sulfanylpropanamide
CID 78774726
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate (CID 55312204) is (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is Cc1cc(NC(=O)C(C)SCC(=O)OCc2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is CQIIMIYQYTUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-10-6-14(18-25-10)17-16(21)11(2)26-9-15(20)24-8-12-4-3-5-13(7-12)19(22)23/h3-7,11H,8-9H2,1-2H3,(H,17,18,21).
What are the key properties of (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate?
(3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 379.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 55312204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).