tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H32F2N2O6S — CID 159402106

About tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 159402106) has the molecular formula C26H32F2N2O6S and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 159402106
• Molecular Formula: C26H32F2N2O6S
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.19
• IUPAC Name: tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CC(=O)NC(C)(C)C[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C26H32F2N2O6S/c1-16(31)29-26(5,6)14-18-15-30(37(33,34)19-8-9-20(27)21(28)13-19)22-11-17(7-10-23(22)35-18)12-24(32)36-25(2,3)4/h7-11,13,18H,12,14-15H2,1-6H3,(H,29,31)/t18-/m0/s1
• InChIKey: LNLXAYZDAMEQSF-SFHVURJKSA-N
• XLogP: 4.11
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 159402106) is tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(=O)NC(C)(C)C[C@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is LNLXAYZDAMEQSF-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F2N2O6S/c1-16(31)29-26(5,6)14-18-15-30(37(33,34)19-8-9-20(27)21(28)13-19)22-11-17(7-10-23(22)35-18)12-24(32)36-25(2,3)4/h7-11,13,18H,12,14-15H2,1-6H3,(H,29,31)/t18-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 538.61 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 159402106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).