2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid

C21H22N6O4S — CID 22911664

About 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid

2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 22911664) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
• PubChem CID: 22911664
• Molecular Formula: C21H22N6O4S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.14
• IUPAC Name: 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
• SMILES: Cc1ccccc1CC(NC(=O)CSc1nnc(-c2ccc(N=C(N)N)cc2)o1)C(=O)O
• InChI: InChI=1S/C21H22N6O4S/c1-12-4-2-3-5-14(12)10-16(19(29)30)25-17(28)11-32-21-27-26-18(31-21)13-6-8-15(9-7-13)24-20(22)23/h2-9,16H,10-11H2,1H3,(H,25,28)(H,29,30)(H4,22,23,24)
• InChIKey: PWMOUEMRHYKFRP-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
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 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid (CID 22911664) is 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(NC(=O)CSc1nnc(-c2ccc(N=C(N)N)cc2)o1)C(=O)O.

What is the InChIKey of 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?

The InChIKey is PWMOUEMRHYKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-12-4-2-3-5-14(12)10-16(19(29)30)25-17(28)11-32-21-27-26-18(31-21)13-6-8-15(9-7-13)24-20(22)23/h2-9,16H,10-11H2,1H3,(H,25,28)(H,29,30)(H4,22,23,24).

What are the key properties of 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid?

2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 454.51 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 22911664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).