tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H30F3N3O7S — CID 118187268

About tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187268) has the molecular formula C25H30F3N3O7S and a molecular weight of 573.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187268
• Molecular Formula: C25H30F3N3O7S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.18
• IUPAC Name: tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(O)C(=O)NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C25H30F3N3O7S/c1-15(32)22(33)29-11-10-18-14-31(39(35,36)19-7-5-6-16(12-19)25(26,27)28)20-13-17(8-9-21(20)37-18)30-23(34)38-24(2,3)4/h5-9,12-13,15,18,32H,10-11,14H2,1-4H3,(H,29,33)(H,30,34)/t15?,18-/m0/s1
• InChIKey: XJZPDYGXDDQROX-PKHIMPSTSA-N
• XLogP: 3.90
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187268) is tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(O)C(=O)NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is XJZPDYGXDDQROX-PKHIMPSTSA-N. The full InChI is InChI=1S/C25H30F3N3O7S/c1-15(32)22(33)29-11-10-18-14-31(39(35,36)19-7-5-6-16(12-19)25(26,27)28)20-13-17(8-9-21(20)37-18)30-23(34)38-24(2,3)4/h5-9,12-13,15,18,32H,10-11,14H2,1-4H3,(H,29,33)(H,30,34)/t15?,18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 573.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[2-(2-hydroxypropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).