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

C17H19NO5S — CID 10473007

IUPAC(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](Sc2cc(OC)ccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C17H19NO5S/c1-22-11-5-3-10(4-6-11)16(15(19)17(20)21)24-14-9-12(23-2)7-8-13(14)18/h3-9,15-16,19H,18H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyRROVHCWZFGVBRY-CVEARBPZSA-N
MW349.41 g/mol
LogP2.56
Rot. Bonds7

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

(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 10473007) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID10473007
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](Sc2cc(OC)ccc2N)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C17H19NO5S/c1-22-11-5-3-10(4-6-11)16(15(19)17(20)21)24-14-9-12(23-2)7-8-13(14)18/h3-9,15-16,19H,18H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyRROVHCWZFGVBRY-CVEARBPZSA-N
XLogP2.56
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.56
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-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
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
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
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
CID 15593460
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
3-(2-amino-5-methoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630325
2-(2-amino-5-methoxyphenyl)sulfanyl-N-cyclopropylpropanamide
CID 79518105

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 10473007) is (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@H](Sc2cc(OC)ccc2N)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is RROVHCWZFGVBRY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-22-11-5-3-10(4-6-11)16(15(19)17(20)21)24-14-9-12(23-2)7-8-13(14)18/h3-9,15-16,19H,18H2,1-2H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 349.41 g/mol, XLogP of 2.56, 7 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-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 10473007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).