2-(2-boronoethylamino)-3-sulfanylpropanoic acid

C5H12BNO4S — CID 22726445

IUPAC2-(2-boronoethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCB(O)O
InChIInChI=1S/C5H12BNO4S/c8-5(9)4(3-12)7-2-1-6(10)11/h4,7,10-12H,1-3H2,(H,8,9)
InChIKeyZJRRKMRJXGTIDU-UHFFFAOYSA-N
MW193.03 g/mol
LogP-1.57
Rot. Bonds6

About 2-(2-boronoethylamino)-3-sulfanylpropanoic acid

2-(2-boronoethylamino)-3-sulfanylpropanoic acid (PubChem CID 22726445) has the molecular formula C5H12BNO4S and a molecular weight of 193.03 g/mol. Its IUPAC name is 2-(2-boronoethylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-boronoethylamino)-3-sulfanylpropanoic acid
PubChem CID22726445
Molecular FormulaC5H12BNO4S
Molecular Weight193.03 g/mol
Exact Mass193.06
IUPAC Name2-(2-boronoethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCB(O)O
InChIInChI=1S/C5H12BNO4S/c8-5(9)4(3-12)7-2-1-6(10)11/h4,7,10-12H,1-3H2,(H,8,9)
InChIKeyZJRRKMRJXGTIDU-UHFFFAOYSA-N
XLogP-1.57
TPSA89.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.03
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-boronoethylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-boronoethylamino)-3-sulfanylpropanoic acid (CID 22726445) is 2-(2-boronoethylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-boronoethylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-boronoethylamino)-3-sulfanylpropanoic acid is O=C(O)C(CS)NCCB(O)O.
What is the InChIKey of 2-(2-boronoethylamino)-3-sulfanylpropanoic acid?
The InChIKey is ZJRRKMRJXGTIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO4S/c8-5(9)4(3-12)7-2-1-6(10)11/h4,7,10-12H,1-3H2,(H,8,9).
What are the key properties of 2-(2-boronoethylamino)-3-sulfanylpropanoic acid?
2-(2-boronoethylamino)-3-sulfanylpropanoic acid has a molecular weight of 193.03 g/mol, XLogP of -1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-boronoethylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 22726445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).