[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid

C8H17BN2O3S — CID 44560770

IUPAC[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O
InChIInChI=1S/C8H17BN2O3S/c1-5(2)7(10)8(12)11-4-15-3-6(11)9(13)14/h5-7,13-14H,3-4,10H2,1-2H3/t6-,7-/m0/s1
InChIKeyIAXFZVFUACWVDO-BQBZGAKWSA-N
MW232.11 g/mol
LogP-1.12
Rot. Bonds3

About [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid

[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid (PubChem CID 44560770) has the molecular formula C8H17BN2O3S and a molecular weight of 232.11 g/mol. Its IUPAC name is [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid
PubChem CID44560770
Molecular FormulaC8H17BN2O3S
Molecular Weight232.11 g/mol
Exact Mass232.11
IUPAC Name[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O
InChIInChI=1S/C8H17BN2O3S/c1-5(2)7(10)8(12)11-4-15-3-6(11)9(13)14/h5-7,13-14H,3-4,10H2,1-2H3/t6-,7-/m0/s1
InChIKeyIAXFZVFUACWVDO-BQBZGAKWSA-N
XLogP-1.12
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid?
The IUPAC name of [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid (CID 44560770) is [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid.
What is the SMILES notation for [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid?
The canonical SMILES for [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid is CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O.
What is the InChIKey of [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid?
The InChIKey is IAXFZVFUACWVDO-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H17BN2O3S/c1-5(2)7(10)8(12)11-4-15-3-6(11)9(13)14/h5-7,13-14H,3-4,10H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid?
[(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid has a molecular weight of 232.11 g/mol, XLogP of -1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[(2S)-2-amino-3-methylbutanoyl]-1,3-thiazolidin-4-yl]boronic acid is sourced from PubChem (CID 44560770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).