(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid

C12H13NO2S — CID 167000700

IUPAC(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
SMILESCS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyZGMAESWNIVTLJE-NSHDSACASA-N
MW235.31 g/mol
LogP2.53
Rot. Bonds4

About (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid

(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid (PubChem CID 167000700) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
PubChem CID167000700
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
SMILESCS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyZGMAESWNIVTLJE-NSHDSACASA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
CID 163253670
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
CID 167000703
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
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
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid (CID 167000700) is (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid is CS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid?
The InChIKey is ZGMAESWNIVTLJE-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid?
(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid is sourced from PubChem (CID 167000700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).