(2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid

C13HF25N2O5S — CID 172696416

About (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid

(2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid (PubChem CID 172696416) has the molecular formula C13HF25N2O5S and a molecular weight of 772.18 g/mol. Its IUPAC name is (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid
• PubChem CID: 172696416
• Molecular Formula: C13HF25N2O5S
• Molecular Weight: 772.18 g/mol
• Exact Mass: 771.92
• IUPAC Name: (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid
• SMILES: O=C(N(F)F)C(F)(F)C(F)(F)[C@@](F)(C(=O)O)N(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13HF25N2O5S/c14-3(15,1(41)39(36)37)5(17,18)4(16,2(42)43)40(38)46(44,45)13(34,35)11(29,30)9(25,26)7(21,22)6(19,20)8(23,24)10(27,28)12(31,32)33/h(H,42,43)/t4-/m1/s1
• InChIKey: CJMRPVSLKYEYRH-SCSAIBSYSA-N
• XLogP: 6.09
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.18
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid (CID 172696416) is (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid is O=C(N(F)F)C(F)(F)C(F)(F)[C@@](F)(C(=O)O)N(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid?

The InChIKey is CJMRPVSLKYEYRH-SCSAIBSYSA-N. The full InChI is InChI=1S/C13HF25N2O5S/c14-3(15,1(41)39(36)37)5(17,18)4(16,2(42)43)40(38)46(44,45)13(34,35)11(29,30)9(25,26)7(21,22)6(19,20)8(23,24)10(27,28)12(31,32)33/h(H,42,43)/t4-/m1/s1.

What are the key properties of (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid?

(2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid has a molecular weight of 772.18 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(difluoroamino)-2,3,3,4,4-pentafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 172696416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).