(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C20H27BO7S — CID 157433853

About (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 157433853) has the molecular formula C20H27BO7S and a molecular weight of 422.31 g/mol. Its IUPAC name is (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 157433853
• Molecular Formula: C20H27BO7S
• Molecular Weight: 422.31 g/mol
• Exact Mass: 422.16
• IUPAC Name: (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCSC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC)C2
• InChI: InChI=1S/C20H27BO7S/c1-5-15(22)11-14-10-13-8-7-9-16(17(13)28-21(14)25)18(23)26-12-27-19(24)20(3,4)29-6-2/h7-9,14,25H,5-6,10-12H2,1-4H3/t14-/m1/s1
• InChIKey: QLPNAKONSXUQPR-CQSZACIVSA-N
• XLogP: 3.03
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.31
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 157433853) is (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCSC(C)(C)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC)C2.

What is the InChIKey of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is QLPNAKONSXUQPR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27BO7S/c1-5-15(22)11-14-10-13-8-7-9-16(17(13)28-21(14)25)18(23)26-12-27-19(24)20(3,4)29-6-2/h7-9,14,25H,5-6,10-12H2,1-4H3/t14-/m1/s1.

What are the key properties of (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 422.31 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 157433853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).