(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide

C17H20N2O3S — CID 57223133

IUPAC(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCNC(=O)[C@H](O)[C@@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O3S/c1-19-17(21)15(20)16(11-7-9-12(22-2)10-8-11)23-14-6-4-3-5-13(14)18/h3-10,15-16,20H,18H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyMWCDNSBYWIYWHU-CVEARBPZSA-N
MW332.43 g/mol
LogP2.22
Rot. Bonds6

About (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide

(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 57223133) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID57223133
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCNC(=O)[C@H](O)[C@@H](Sc1ccccc1N)c1ccc(OC)cc1
InChIInChI=1S/C17H20N2O3S/c1-19-17(21)15(20)16(11-7-9-12(22-2)10-8-11)23-14-6-4-3-5-13(14)18/h3-10,15-16,20H,18H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyMWCDNSBYWIYWHU-CVEARBPZSA-N
XLogP2.22
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
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
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
2-(2-aminophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 19059132
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10992416
(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-methylacetamide
CID 92859938
3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 70408870

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide (CID 57223133) is (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide is CNC(=O)[C@H](O)[C@@H](Sc1ccccc1N)c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is MWCDNSBYWIYWHU-CVEARBPZSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-19-17(21)15(20)16(11-7-9-12(22-2)10-8-11)23-14-6-4-3-5-13(14)18/h3-10,15-16,20H,18H2,1-2H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide?
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 332.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 57223133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).