3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C16H16FNO4S — CID 70408870

IUPAC3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Sc2c(N)cccc2F)C(O)C(=O)O)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-10-7-5-9(6-8-10)14(13(19)16(20)21)23-15-11(17)3-2-4-12(15)18/h2-8,13-14,19H,18H2,1H3,(H,20,21)
InChIKeyMKCUAKDCXLOASU-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.70
Rot. Bonds6

About 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 70408870) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID70408870
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(Sc2c(N)cccc2F)C(O)C(=O)O)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-10-7-5-9(6-8-10)14(13(19)16(20)21)23-15-11(17)3-2-4-12(15)18/h2-8,13-14,19H,18H2,1H3,(H,20,21)
InChIKeyMKCUAKDCXLOASU-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid 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

(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
(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
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid
CID 53398455
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 70408870) is 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(Sc2c(N)cccc2F)C(O)C(=O)O)cc1.
What is the InChIKey of 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is MKCUAKDCXLOASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-22-10-7-5-9(6-8-10)14(13(19)16(20)21)23-15-11(17)3-2-4-12(15)18/h2-8,13-14,19H,18H2,1H3,(H,20,21).
What are the key properties of 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-fluorophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 70408870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).