[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid

C11H15BFNO3S — CID 138455171

IUPAC[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1
InChIInChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
InChIKeyCDDJMEDWZMPIRW-GMSGAONNSA-N
MW271.12 g/mol
LogP0.56
Rot. Bonds5

About [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid

[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid (PubChem CID 138455171) has the molecular formula C11H15BFNO3S and a molecular weight of 271.12 g/mol. Its IUPAC name is [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid.

Molecular Properties

Compound Name[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid
PubChem CID138455171
Molecular FormulaC11H15BFNO3S
Molecular Weight271.12 g/mol
Exact Mass271.08
IUPAC Name[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1
InChIInChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
InChIKeyCDDJMEDWZMPIRW-GMSGAONNSA-N
XLogP0.56
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic 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 [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid?
The IUPAC name of [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid (CID 138455171) is [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid.
What is the SMILES notation for [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid?
The canonical SMILES for [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid is C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1.
What is the InChIKey of [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid?
The InChIKey is CDDJMEDWZMPIRW-GMSGAONNSA-N. The full InChI is InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1.
What are the key properties of [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid?
[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid has a molecular weight of 271.12 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid is sourced from PubChem (CID 138455171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).