2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid

C12H19N3O3S — CID 81223688

IUPAC2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOFVVDKSCPHXZQB-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds6

About 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid

2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 81223688) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID81223688
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOFVVDKSCPHXZQB-UHFFFAOYSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic 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 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid (CID 81223688) is 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid is CC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is OFVVDKSCPHXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).