[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

C20H22N2O6S — CID 7788619

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C20H22N2O6S/c1-12-5-6-13(2)18(9-12)29-11-19(23)28-14(3)20(24)21-16-8-7-15(22(25)26)10-17(16)27-4/h5-10,14H,11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyMKPBMCYZRQECQD-AWEZNQCLSA-N
MW418.47 g/mol
LogP3.88
Rot. Bonds8

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7788619) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7788619
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C20H22N2O6S/c1-12-5-6-13(2)18(9-12)29-11-19(23)28-14(3)20(24)21-16-8-7-15(22(25)26)10-17(16)27-4/h5-10,14H,11H2,1-4H3,(H,21,24)/t14-/m0/s1
InChIKeyMKPBMCYZRQECQD-AWEZNQCLSA-N
XLogP3.88
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.88
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'}

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Related Compounds

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7788619) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)OC(=O)CSc1cc(C)ccc1C.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is MKPBMCYZRQECQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-5-6-13(2)18(9-12)29-11-19(23)28-14(3)20(24)21-16-8-7-15(22(25)26)10-17(16)27-4/h5-10,14H,11H2,1-4H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 418.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7788619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).