(2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C26H33F3N4O9S — CID 122638105

About (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

(2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122638105) has the molecular formula C26H33F3N4O9S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122638105
• Molecular Formula: C26H33F3N4O9S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.19
• IUPAC Name: (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1
• InChI: InChI=1S/C26H33F3N4O9S/c1-4-32-14-21(22(31-32)40-10-9-34)43(38,39)33-13-17(12-18(23(35)36)15-5-6-15)41-20-8-7-16(11-19(20)33)30-24(37)42-25(2,3)26(27,28)29/h7-8,11,14-15,17-18,34H,4-6,9-10,12-13H2,1-3H3,(H,30,37)(H,35,36)/t17-,18+/m0/s1
• InChIKey: ZKGIDPONSMVZPC-ZWKOTPCHSA-N
• XLogP: 3.62
• TPSA: 169.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122638105) is (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

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

The canonical SMILES for (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is CCn1cc(S(=O)(=O)N2C[C@H](C[C@@H](C(=O)O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCCO)n1.

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

The InChIKey is ZKGIDPONSMVZPC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H33F3N4O9S/c1-4-32-14-21(22(31-32)40-10-9-34)43(38,39)33-13-17(12-18(23(35)36)15-5-6-15)41-20-8-7-16(11-19(20)33)30-24(37)42-25(2,3)26(27,28)29/h7-8,11,14-15,17-18,34H,4-6,9-10,12-13H2,1-3H3,(H,30,37)(H,35,36)/t17-,18+/m0/s1.

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

(2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 634.63 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclopropyl-3-[(2S)-4-[1-ethyl-3-(2-hydroxyethoxy)pyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 122638105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).