(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

About (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160519599) has the molecular formula C17H20BN5O8S and a molecular weight of 465.25 g/mol. Its IUPAC name is (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name	(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID	160519599
Molecular Formula	C17H20BN5O8S
Molecular Weight	465.25 g/mol
Exact Mass	465.11
IUPAC Name	(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILES	NCCS(=O)(=O)NC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1
InChI	InChI=1S/C17H20BN5O8S/c19-4-5-32(29,30)21-16(25)14-9-23(22-20-14)8-12(24)7-11-6-10-2-1-3-13(17(26)27)15(10)31-18(11)28/h1-3,9,11,28H,4-8,19H2,(H,21,25)(H,26,27)/t11-/m1/s1
InChIKey	HKLIWRNQKWZDND-LLVKDONJSA-N
XLogP	-1.56
TPSA	203.80 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.25
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160519599) is (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCCS(=O)(=O)NC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)nn1.

What is the InChIKey of (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is HKLIWRNQKWZDND-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20BN5O8S/c19-4-5-32(29,30)21-16(25)14-9-23(22-20-14)8-12(24)7-11-6-10-2-1-3-13(17(26)27)15(10)31-18(11)28/h1-3,9,11,28H,4-8,19H2,(H,21,25)(H,26,27)/t11-/m1/s1.

What are the key properties of (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 465.25 g/mol, XLogP of -1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160519599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).