methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

C17H19NO4S — CID 11782569

IUPACmethyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO4S/c1-21-12-9-7-11(8-10-12)16(15(19)17(20)22-2)23-14-6-4-3-5-13(14)18/h3-10,15-16,19H,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyMPWGGMIUPWSNEV-JKSUJKDBSA-N
MW333.41 g/mol
LogP2.64
Rot. Bonds6

About methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate

methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 11782569) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID11782569
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](O)[C@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO4S/c1-21-12-9-7-11(8-10-12)16(15(19)17(20)22-2)23-14-6-4-3-5-13(14)18/h3-10,15-16,19H,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyMPWGGMIUPWSNEV-JKSUJKDBSA-N
XLogP2.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10992416
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 70408870
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate (CID 11782569) is methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)[C@@H](O)[C@H](Sc1ccccc1N)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is MPWGGMIUPWSNEV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-12-9-7-11(8-10-12)16(15(19)17(20)22-2)23-14-6-4-3-5-13(14)18/h3-10,15-16,19H,18H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate?
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 333.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 11782569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).