2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid

C12H14N2O2S — CID 86104362

IUPAC2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
SMILESCSc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C12H14N2O2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
InChIKeyWNSDUTHVIROQMB-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.84
Rot. Bonds4

About 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid

2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid (PubChem CID 86104362) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
PubChem CID86104362
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
SMILESCSc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C12H14N2O2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
InChIKeyWNSDUTHVIROQMB-UHFFFAOYSA-N
XLogP1.84
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-(5-methylsulfanyl-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

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid (CID 86104362) is 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid is CSc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.
What is the InChIKey of 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid?
The InChIKey is WNSDUTHVIROQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 86104362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).