3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid

C10H15N3O3S — CID 106162775

IUPAC3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCSC(CO)C(C)Nc1nccnc1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(7(5-14)17-2)13-9-8(10(15)16)11-3-4-12-9/h3-4,6-7,14H,5H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyVVVMRJHFSVFNDD-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.70
Rot. Bonds6

About 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid

3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 106162775) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID106162775
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCSC(CO)C(C)Nc1nccnc1C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-6(7(5-14)17-2)13-9-8(10(15)16)11-3-4-12-9/h3-4,6-7,14H,5H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyVVVMRJHFSVFNDD-UHFFFAOYSA-N
XLogP0.70
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid (CID 106162775) is 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid is CSC(CO)C(C)Nc1nccnc1C(=O)O.
What is the InChIKey of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is VVVMRJHFSVFNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(7(5-14)17-2)13-9-8(10(15)16)11-3-4-12-9/h3-4,6-7,14H,5H2,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 106162775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).