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

C17H17NO6S — CID 13134884

IUPACmethyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](O)[C@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H17NO6S/c1-23-12-9-7-11(8-10-12)16(15(19)17(20)24-2)25-14-6-4-3-5-13(14)18(21)22/h3-10,15-16,19H,1-2H3/t15-,16-/m1/s1
InChIKeyFULUJKXDCQTJJV-HZPDHXFCSA-N
MW363.39 g/mol
LogP2.97
Rot. Bonds7

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

methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate (PubChem CID 13134884) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
PubChem CID13134884
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](O)[C@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C17H17NO6S/c1-23-12-9-7-11(8-10-12)16(15(19)17(20)24-2)25-14-6-4-3-5-13(14)18(21)22/h3-10,15-16,19H,1-2H3/t15-,16-/m1/s1
InChIKeyFULUJKXDCQTJJV-HZPDHXFCSA-N
XLogP2.97
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.97
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

methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10992416
[(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
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13468966
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133
3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
CID 15593460
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate (CID 13134884) is methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate is COC(=O)[C@H](O)[C@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate?
The InChIKey is FULUJKXDCQTJJV-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-12-9-7-11(8-10-12)16(15(19)17(20)24-2)25-14-6-4-3-5-13(14)18(21)22/h3-10,15-16,19H,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate?
methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate has a molecular weight of 363.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 13134884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).