(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid

C10H15N3O3S — CID 28788992

IUPAC(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1cccn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-17-6-3-8(10(15)16)12-9(14)7-13-5-2-4-11-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14)(H,15,16)/t8-/m1/s1
InChIKeyZGAJXYOCPRBOFS-MRVPVSSYSA-N
MW257.31 g/mol
LogP0.21
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid (PubChem CID 28788992) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
PubChem CID28788992
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)Cn1cccn1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-17-6-3-8(10(15)16)12-9(14)7-13-5-2-4-11-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14)(H,15,16)/t8-/m1/s1
InChIKeyZGAJXYOCPRBOFS-MRVPVSSYSA-N
XLogP0.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic 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 (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid (CID 28788992) is (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid is CSCC[C@@H](NC(=O)Cn1cccn1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid?
The InChIKey is ZGAJXYOCPRBOFS-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-17-6-3-8(10(15)16)12-9(14)7-13-5-2-4-11-13/h2,4-5,8H,3,6-7H2,1H3,(H,12,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 28788992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).