(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C20H19NO4S — CID 86742759

IUPAC(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](Sc2ccc3ccccc3c2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C20H19NO4S/c1-25-14-9-6-13(7-10-14)19(18(22)20(23)24)26-16-11-8-12-4-2-3-5-15(12)17(16)21/h2-11,18-19,22H,21H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyIQNMVDWIZASZPL-RTBURBONSA-N
MW369.44 g/mol
LogP3.71
Rot. Bonds6

About (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 86742759) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID86742759
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](Sc2ccc3ccccc3c2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C20H19NO4S/c1-25-14-9-6-13(7-10-14)19(18(22)20(23)24)26-16-11-8-12-4-2-3-5-15(12)17(16)21/h2-11,18-19,22H,21H2,1H3,(H,23,24)/t18-,19-/m1/s1
InChIKeyIQNMVDWIZASZPL-RTBURBONSA-N
XLogP3.71
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.71
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

(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
(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
(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
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133
methyl (2S,3S)-3-(2-acetamidophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 10992416
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)-2-hydroxy-3-phenyl-3-phenylsulfanylpropanoic acid
CID 11550833
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 86742759) is (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](Sc2ccc3ccccc3c2N)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is IQNMVDWIZASZPL-RTBURBONSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-25-14-9-6-13(7-10-14)19(18(22)20(23)24)26-16-11-8-12-4-2-3-5-15(12)17(16)21/h2-11,18-19,22H,21H2,1H3,(H,23,24)/t18-,19-/m1/s1.
What are the key properties of (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 369.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 86742759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).