(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid

C19H23NO2S — CID 100553982

IUPAC(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO2S/c1-3-20(4-2)17(19(21)22)14-15-10-8-9-13-18(15)23-16-11-6-5-7-12-16/h5-13,17H,3-4,14H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyHRIHGWHVZRDLOZ-KRWDZBQOSA-N
MW329.47 g/mol
LogP4.18
Rot. Bonds8

About (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid

(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid (PubChem CID 100553982) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
PubChem CID100553982
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O
InChIInChI=1S/C19H23NO2S/c1-3-20(4-2)17(19(21)22)14-15-10-8-9-13-18(15)23-16-11-6-5-7-12-16/h5-13,17H,3-4,14H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyHRIHGWHVZRDLOZ-KRWDZBQOSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)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

(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
2-methoxy-3-(2-phenylsulfanylphenyl)propanoic acid
CID 133239287
(2S)-3-(2-phenylsulfanylphenyl)-2-propan-2-yloxypropanoic acid
CID 100549910
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100557740
(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
CID 100522173
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
(2S)-2-(4-methoxyphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549683
(2S)-2-(4-methylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549442
(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid (CID 100553982) is (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid is CCN(CC)[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid?
The InChIKey is HRIHGWHVZRDLOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-3-20(4-2)17(19(21)22)14-15-10-8-9-13-18(15)23-16-11-6-5-7-12-16/h5-13,17H,3-4,14H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid?
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid has a molecular weight of 329.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 100553982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).