(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H29F4N3O7S — CID 122633236

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122633236) has the molecular formula C25H29F4N3O7S and a molecular weight of 591.58 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122633236
• Molecular Formula: C25H29F4N3O7S
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.17
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](CC(C)(C)C(N)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C25H29F4N3O7S/c1-23(2,21(30)33)12-15-13-32(40(35,36)16-7-8-17(26)20(11-16)37-5)18-10-14(6-9-19(18)38-15)31-22(34)39-24(3,4)25(27,28)29/h6-11,15H,12-13H2,1-5H3,(H2,30,33)(H,31,34)/t15-/m0/s1
• InChIKey: OZDVEWLASYJNGA-HNNXBMFYSA-N
• XLogP: 4.58
• TPSA: 137.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122633236) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COc1cc(S(=O)(=O)N2C[C@H](CC(C)(C)C(N)=O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is OZDVEWLASYJNGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F4N3O7S/c1-23(2,21(30)33)12-15-13-32(40(35,36)16-7-8-17(26)20(11-16)37-5)18-10-14(6-9-19(18)38-15)31-22(34)39-24(3,4)25(27,28)29/h6-11,15H,12-13H2,1-5H3,(H2,30,33)(H,31,34)/t15-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 591.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122633236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).