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

C21H24N6O6S — CID 100963060

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

(2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 100963060) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• PubChem CID: 100963060
• Molecular Formula: C21H24N6O6S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.15
• IUPAC Name: (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• SMILES: NC(N)=Nc1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1
• InChI: InChI=1S/C21H24N6O6S/c22-21(23)25-14-8-6-13(7-9-14)17-10-15(33-26-17)11-19(28)24-12-18(20(29)30)27-34(31,32)16-4-2-1-3-5-16/h1-9,15,18,27H,10-12H2,(H,24,28)(H,29,30)(H4,22,23,25)/t15-,18+/m1/s1
• InChIKey: CZGPJYQJCYIBQH-QAPCUYQASA-N
• XLogP: 0.02
• TPSA: 198.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	0.02
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)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 100963060) is (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is NC(N)=Nc1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)C2)cc1.

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

The InChIKey is CZGPJYQJCYIBQH-QAPCUYQASA-N. The full InChI is InChI=1S/C21H24N6O6S/c22-21(23)25-14-8-6-13(7-9-14)17-10-15(33-26-17)11-19(28)24-12-18(20(29)30)27-34(31,32)16-4-2-1-3-5-16/h1-9,15,18,27H,10-12H2,(H,24,28)(H,29,30)(H4,22,23,25)/t15-,18+/m1/s1.

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

(2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 488.53 g/mol, XLogP of 0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 100963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).