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

C22H26BNO7S — CID 145400314

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

(4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400314) has the molecular formula C22H26BNO7S and a molecular weight of 459.33 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400314
• Molecular Formula: C22H26BNO7S
• Molecular Weight: 459.33 g/mol
• Exact Mass: 459.15
• IUPAC Name: (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(S(C)(=O)=O)cc2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C22H26BNO7S/c1-13(2)20(22(26)30-11-15-5-8-17(9-6-15)32(4,28)29)24-21(25)18-10-7-16-12-31-23(27)19(16)14(18)3/h5-10,13,20,27H,11-12H2,1-4H3,(H,24,25)/t20-/m0/s1
• InChIKey: ASBYOZLSKKUVHE-FQEVSTJZSA-N
• XLogP: 1.11
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.33
LogP ≤ 5	1.11
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-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400314) is (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

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

The canonical SMILES for (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(S(C)(=O)=O)cc2)C(C)C)ccc2c1B(O)OC2.

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

The InChIKey is ASBYOZLSKKUVHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26BNO7S/c1-13(2)20(22(26)30-11-15-5-8-17(9-6-15)32(4,28)29)24-21(25)18-10-7-16-12-31-23(27)19(16)14(18)3/h5-10,13,20,27H,11-12H2,1-4H3,(H,24,25)/t20-/m0/s1.

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

(4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 459.33 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylsulfonylphenyl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).