(4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C23H28BNO7S — CID 153313280

About (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

(4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 153313280) has the molecular formula C23H28BNO7S and a molecular weight of 473.36 g/mol. Its IUPAC name is (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 153313280
• Molecular Formula: C23H28BNO7S
• Molecular Weight: 473.36 g/mol
• Exact Mass: 473.17
• IUPAC Name: (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: CCS(=O)(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)cc1
• InChI: InChI=1S/C23H28BNO7S/c1-5-33(29,30)18-9-6-16(7-10-18)12-31-23(27)21(14(2)3)25-22(26)19-11-8-17-13-32-24(28)20(17)15(19)4/h6-11,14,21,28H,5,12-13H2,1-4H3,(H,25,26)/t21-/m0/s1
• InChIKey: YKTFJTVCUGRHMX-NRFANRHFSA-N
• XLogP: 1.50
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 153313280) is (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is CCS(=O)(=O)c1ccc(COC(=O)[C@@H](NC(=O)c2ccc3c(c2C)B(O)OC3)C(C)C)cc1.

What is the InChIKey of (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The InChIKey is YKTFJTVCUGRHMX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28BNO7S/c1-5-33(29,30)18-9-6-16(7-10-18)12-31-23(27)21(14(2)3)25-22(26)19-11-8-17-13-32-24(28)20(17)15(19)4/h6-11,14,21,28H,5,12-13H2,1-4H3,(H,25,26)/t21-/m0/s1.

What are the key properties of (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

(4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 473.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 153313280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).