3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C25H29F3N2O7S — CID 129278274

About 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 129278274) has the molecular formula C25H29F3N2O7S and a molecular weight of 558.58 g/mol. Its IUPAC name is 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 129278274
• Molecular Formula: C25H29F3N2O7S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)C[C@H](CCC(=O)O)O2)CC
• InChI: InChI=1S/C25H29F3N2O7S/c1-3-16(4-2)11-17-5-7-21-20(12-17)30(15-19(37-21)6-8-23(32)33)38(34,35)22-13-18(25(26,27)28)14-29-24(22)36-10-9-31/h5,7,11-14,19,31H,3-4,6,8-10,15H2,1-2H3,(H,32,33)/t19-/m0/s1
• InChIKey: KUQYOPHZXYPFES-IBGZPJMESA-N
• XLogP: 4.50
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 129278274) is 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCC(=Cc1ccc2c(c1)N(S(=O)(=O)c1cc(C(F)(F)F)cnc1OCCO)C[C@H](CCC(=O)O)O2)CC.

What is the InChIKey of 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is KUQYOPHZXYPFES-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29F3N2O7S/c1-3-16(4-2)11-17-5-7-21-20(12-17)30(15-19(37-21)6-8-23(32)33)38(34,35)22-13-18(25(26,27)28)14-29-24(22)36-10-9-31/h5,7,11-14,19,31H,3-4,6,8-10,15H2,1-2H3,(H,32,33)/t19-/m0/s1.

What are the key properties of 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 558.58 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-(2-ethylbut-1-enyl)-4-[[2-(2-hydroxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 129278274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).