3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid

C27H24F5N3O7S — CID 138596420

About 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid

3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 138596420) has the molecular formula C27H24F5N3O7S and a molecular weight of 629.56 g/mol. Its IUPAC name is 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid
• PubChem CID: 138596420
• Molecular Formula: C27H24F5N3O7S
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.13
• IUPAC Name: 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid
• SMILES: O=C(NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)NCC(O)C(=O)O
• InChI: InChI=1S/C27H24F5N3O7S/c28-17-5-6-21(29)20(12-17)15-4-7-24-22(10-15)35(43(40,41)19-3-1-2-16(11-19)27(30,31)32)14-18(42-24)8-9-33-26(39)34-13-23(36)25(37)38/h1-7,10-12,18,23,36H,8-9,13-14H2,(H,37,38)(H2,33,34,39)/t18-,23?/m0/s1
• InChIKey: MNRPZWNDPIYWIQ-XNUZUHMRSA-N
• XLogP: 3.74
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid?

The IUPAC name of 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid (CID 138596420) is 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid.

What is the SMILES notation for 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid?

The canonical SMILES for 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid is O=C(NCC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)ccc3F)ccc2O1)NCC(O)C(=O)O.

What is the InChIKey of 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid?

The InChIKey is MNRPZWNDPIYWIQ-XNUZUHMRSA-N. The full InChI is InChI=1S/C27H24F5N3O7S/c28-17-5-6-21(29)20(12-17)15-4-7-24-22(10-15)35(43(40,41)19-3-1-2-16(11-19)27(30,31)32)14-18(42-24)8-9-33-26(39)34-13-23(36)25(37)38/h1-7,10-12,18,23,36H,8-9,13-14H2,(H,37,38)(H2,33,34,39)/t18-,23?/m0/s1.

What are the key properties of 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid?

3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 629.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-6-(2,5-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 138596420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).