(2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C22H23F3N6O6S — CID 100963070

About (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

(2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 100963070) has the molecular formula C22H23F3N6O6S and a molecular weight of 556.52 g/mol. Its IUPAC name is (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• PubChem CID: 100963070
• Molecular Formula: C22H23F3N6O6S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.14
• IUPAC Name: (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
• SMILES: NC(N)=Nc1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)C2)cc1
• InChI: InChI=1S/C22H23F3N6O6S/c23-22(24,25)13-2-1-3-16(8-13)38(35,36)31-18(20(33)34)11-28-19(32)10-15-9-17(30-37-15)12-4-6-14(7-5-12)29-21(26)27/h1-8,15,18,31H,9-11H2,(H,28,32)(H,33,34)(H4,26,27,29)/t15-,18+/m1/s1
• InChIKey: JAJUUFHFQUCYRU-QAPCUYQASA-N
• XLogP: 1.04
• TPSA: 198.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 100963070) is (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is NC(N)=Nc1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)C2)cc1.

What is the InChIKey of (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

The InChIKey is JAJUUFHFQUCYRU-QAPCUYQASA-N. The full InChI is InChI=1S/C22H23F3N6O6S/c23-22(24,25)13-2-1-3-16(8-13)38(35,36)31-18(20(33)34)11-28-19(32)10-15-9-17(30-37-15)12-4-6-14(7-5-12)29-21(26)27/h1-8,15,18,31H,9-11H2,(H,28,32)(H,33,34)(H4,26,27,29)/t15-,18+/m1/s1.

What are the key properties of (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?

(2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 556.52 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 100963070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).