methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate

C18H19NO5S — CID 148638396

IUPACmethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C18H19NO5S/c1-12(18(20)24-3)17(13-8-10-14(23-2)11-9-13)25-16-7-5-4-6-15(16)19(21)22/h4-12,17H,1-3H3/t12-,17-/m1/s1
InChIKeyNJNJDJGLPLNWET-SJKOYZFVSA-N
MW361.42 g/mol
LogP4.25
Rot. Bonds7

About methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate

methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate (PubChem CID 148638396) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
PubChem CID148638396
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C18H19NO5S/c1-12(18(20)24-3)17(13-8-10-14(23-2)11-9-13)25-16-7-5-4-6-15(16)19(21)22/h4-12,17H,1-3H3/t12-,17-/m1/s1
InChIKeyNJNJDJGLPLNWET-SJKOYZFVSA-N
XLogP4.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10817041
methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13468966
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate (CID 148638396) is methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate is COC(=O)[C@H](C)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate?
The InChIKey is NJNJDJGLPLNWET-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(18(20)24-3)17(13-8-10-14(23-2)11-9-13)25-16-7-5-4-6-15(16)19(21)22/h4-12,17H,1-3H3/t12-,17-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate?
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate has a molecular weight of 361.42 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 148638396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).