(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid

C8H12N2O2S2 — CID 96838041

IUPAC(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
SMILESCc1csc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-5-2-14-7(10-5)4-13-3-6(9)8(11)12/h2,6H,3-4,9H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyZSDVENWTZKBNBO-ZCFIWIBFSA-N
MW232.33 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid (PubChem CID 96838041) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
PubChem CID96838041
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
SMILESCc1csc(CSC[C@@H](N)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-5-2-14-7(10-5)4-13-3-6(9)8(11)12/h2,6H,3-4,9H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyZSDVENWTZKBNBO-ZCFIWIBFSA-N
XLogP1.10
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]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-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352893
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
CID 43386119
2-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 63035563
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
(2S)-2-amino-3-[(5-bromothiophen-3-yl)methylsulfanyl]propanoic acid
CID 107773669
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
CID 131842856
CID 131842856
4-methyl-2-(prop-2-ynylsulfanylmethyl)-1,3-thiazole
CID 131019687
(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
CID 107773520
(2S)-2-amino-3-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]propanoic acid
CID 107773260
(2R)-2-amino-3-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanyl]propanoic acid
CID 151757918
3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butan-2-ol
CID 103773263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid (CID 96838041) is (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid is Cc1csc(CSC[C@@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZSDVENWTZKBNBO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-5-2-14-7(10-5)4-13-3-6(9)8(11)12/h2,6H,3-4,9H2,1H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 96838041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).