(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid

C13H15NO2S — CID 163253670

IUPAC(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
SMILESCCS[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H15NO2S/c1-2-17-12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,2,7H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyXLZHCDCJQHRUSO-GFCCVEGCSA-N
MW249.34 g/mol
LogP2.92
Rot. Bonds5

About (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid

(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163253670) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
PubChem CID163253670
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
SMILESCCS[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H15NO2S/c1-2-17-12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,2,7H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyXLZHCDCJQHRUSO-GFCCVEGCSA-N
XLogP2.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)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)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
CID 167000700
(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
CID 167000703
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid (CID 163253670) is (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid is CCS[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XLZHCDCJQHRUSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-17-12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,2,7H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 249.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163253670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).