(2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

C25H28F3N3O7S — CID 118191676

About (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

(2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 118191676) has the molecular formula C25H28F3N3O7S and a molecular weight of 571.57 g/mol. Its IUPAC name is (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
• PubChem CID: 118191676
• Molecular Formula: C25H28F3N3O7S
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.16
• IUPAC Name: (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
• SMILES: C[C@H](C[C@H]1CN(S(=O)(=O)c2ccnc(C3CC3)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
• InChI: InChI=1S/C25H28F3N3O7S/c1-14(22(32)33)10-17-13-31(39(35,36)18-8-9-29-19(12-18)15-4-5-15)20-11-16(6-7-21(20)37-17)30-23(34)38-24(2,3)25(26,27)28/h6-9,11-12,14-15,17H,4-5,10,13H2,1-3H3,(H,30,34)(H,32,33)/t14-,17+/m1/s1
• InChIKey: FSXAMYVXVRGHIP-PBHICJAKSA-N
• XLogP: 4.92
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118191676) is (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is C[C@H](C[C@H]1CN(S(=O)(=O)c2ccnc(C3CC3)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.

What is the InChIKey of (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

The InChIKey is FSXAMYVXVRGHIP-PBHICJAKSA-N. The full InChI is InChI=1S/C25H28F3N3O7S/c1-14(22(32)33)10-17-13-31(39(35,36)18-8-9-29-19(12-18)15-4-5-15)20-11-16(6-7-21(20)37-17)30-23(34)38-24(2,3)25(26,27)28/h6-9,11-12,14-15,17H,4-5,10,13H2,1-3H3,(H,30,34)(H,32,33)/t14-,17+/m1/s1.

What are the key properties of (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?

(2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid has a molecular weight of 571.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2S)-4-[(2-cyclopropyl-4-pyridinyl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118191676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).