(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C16H17NO4S — CID 12831854

IUPAC(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](Sc2ccccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyKHQWPNQLSKDWAR-HUUCEWRRSA-N
MW319.38 g/mol
LogP2.56
Rot. Bonds6

About (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 12831854) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID12831854
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](Sc2ccccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyKHQWPNQLSKDWAR-HUUCEWRRSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133
(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
3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 70408870
(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 86742759
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
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
2-(2-aminophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 19059132

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 12831854) is (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](Sc2ccccc2N)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is KHQWPNQLSKDWAR-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 12831854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).