2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid

C8H12N2O2S2 — CID 63020991

IUPAC2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCc1ncc(CSCC(N)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-5-10-2-6(14-5)3-13-4-7(9)8(11)12/h2,7H,3-4,9H2,1H3,(H,11,12)
InChIKeyYPQVUHDCSVQVFL-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.10
Rot. Bonds5

About 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid

2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 63020991) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID63020991
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCc1ncc(CSCC(N)C(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-5-10-2-6(14-5)3-13-4-7(9)8(11)12/h2,7H,3-4,9H2,1H3,(H,11,12)
InChIKeyYPQVUHDCSVQVFL-UHFFFAOYSA-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 2-amino-3-[(2-methyl-1,3-thiazol-5-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

Cobicistat metabolite M2-2
CID 112640743
2-(5-Methyl-1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 69714135
1-(5-Methyl-1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 69714603
(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 69714606
3,3,3-Trifluoro-2-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]propanoic acid
CID 103263545
(R)-2,3,4,5-Tetrahydro-[2,5']bithiazolyl-4-carboxylic acid
CID 68805770
(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
CID 73334745
3-[(5-Methyl-1,3-thiazol-2-yl)-nitrosomethyl]sulfanylpropanoic acid
CID 89269436
(2R,4R)-2-(1,3-thiazol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 90785156
3-[5-(Aminomethyl)-1,3-thiazol-2-yl]propanoic acid;methanamine
CID 144584795
2-(2-Chloro-1,3-thiazol-5-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 172215971
2-[(5-Methyl-1,3-thiazol-2-yl)methylamino]acetic acid
CID 46784209

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid (CID 63020991) is 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid is Cc1ncc(CSCC(N)C(=O)O)s1.
What is the InChIKey of 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is YPQVUHDCSVQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-5-10-2-6(14-5)3-13-4-7(9)8(11)12/h2,7H,3-4,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(2-methyl-1,3-thiazol-5-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 2-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 63020991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).