(2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide

C22H27N3O5S — CID 92665536

About (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide

(2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 92665536) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide
• PubChem CID: 92665536
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide
• SMILES: CC(C)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)cc1
• InChI: InChI=1S/C22H27N3O5S/c1-13(2)15-6-8-16(9-7-15)23-21(26)20(14(3)4)24-31(28,29)17-10-11-18-19(12-17)30-22(27)25(18)5/h6-14,20,24H,1-5H3,(H,23,26)/t20-/m1/s1
• InChIKey: HUJIKVWDPGTVSM-HXUWFJFHSA-N
• XLogP: 3.20
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide?

The IUPAC name of (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide (CID 92665536) is (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide.

What is the SMILES notation for (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide?

The canonical SMILES for (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide is CC(C)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)cc1.

What is the InChIKey of (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide?

The InChIKey is HUJIKVWDPGTVSM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-13(2)15-6-8-16(9-7-15)23-21(26)20(14(3)4)24-31(28,29)17-10-11-18-19(12-17)30-22(27)25(18)5/h6-14,20,24H,1-5H3,(H,23,26)/t20-/m1/s1.

What are the key properties of (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide?

(2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 445.54 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 92665536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).