(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C22H21NO5S — CID 10093047

IUPAC(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](Sc2cc(Oc3ccccc3)ccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C22H21NO5S/c1-27-15-9-7-14(8-10-15)21(20(24)22(25)26)29-19-13-17(11-12-18(19)23)28-16-5-3-2-4-6-16/h2-13,20-21,24H,23H2,1H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyKOHHAYZOZFKLSR-RTWAWAEBSA-N
MW411.48 g/mol
LogP4.35
Rot. Bonds8

About (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 10093047) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID10093047
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](Sc2cc(Oc3ccccc3)ccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C22H21NO5S/c1-27-15-9-7-14(8-10-15)21(20(24)22(25)26)29-19-13-17(11-12-18(19)23)28-16-5-3-2-4-6-16/h2-13,20-21,24H,23H2,1H3,(H,25,26)/t20-,21+/m1/s1
InChIKeyKOHHAYZOZFKLSR-RTWAWAEBSA-N
XLogP4.35
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 86742759
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 70408870
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
3-[2-amino-5-(4-methoxyphenoxy)phenyl]sulfanyl-2-hydroxy-3-(4-methoxyphenyl)butanoic acid
CID 70048220
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 10093047) is (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@H](Sc2cc(Oc3ccccc3)ccc2N)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is KOHHAYZOZFKLSR-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-27-15-9-7-14(8-10-15)21(20(24)22(25)26)29-19-13-17(11-12-18(19)23)28-16-5-3-2-4-6-16/h2-13,20-21,24H,23H2,1H3,(H,25,26)/t20-,21+/m1/s1.
What are the key properties of (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 411.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 10093047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).