methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

C19H21NO5S — CID 10992416

IUPACmethyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](O)[C@@H](Sc1ccccc1NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5S/c1-12(21)20-15-6-4-5-7-16(15)26-18(17(22)19(23)25-3)13-8-10-14(24-2)11-9-13/h4-11,17-18,22H,1-3H3,(H,20,21)/t17-,18+/m1/s1
InChIKeyVPYLZUQDBHZDDJ-MSOLQXFVSA-N
MW375.45 g/mol
LogP3.02
Rot. Bonds7

About methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 10992416) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID10992416
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](O)[C@@H](Sc1ccccc1NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO5S/c1-12(21)20-15-6-4-5-7-16(15)26-18(17(22)19(23)25-3)13-8-10-14(24-2)11-9-13/h4-11,17-18,22H,1-3H3,(H,20,21)/t17-,18+/m1/s1
InChIKeyVPYLZUQDBHZDDJ-MSOLQXFVSA-N
XLogP3.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
3-(2-acetamidophenyl)sulfanyl-2-acetyloxy-3-(4-methoxyphenyl)propanoic acid
CID 13236667
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
(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
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
(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
(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 86742759
(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate (CID 10992416) is methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](O)[C@@H](Sc1ccccc1NC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is VPYLZUQDBHZDDJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12(21)20-15-6-4-5-7-16(15)26-18(17(22)19(23)25-3)13-8-10-14(24-2)11-9-13/h4-11,17-18,22H,1-3H3,(H,20,21)/t17-,18+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 375.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10992416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).