3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

C21H21Cl2N5O6 — CID 20745254

About 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid

3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 20745254) has the molecular formula C21H21Cl2N5O6 and a molecular weight of 510.33 g/mol. Its IUPAC name is 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 20745254
• Molecular Formula: C21H21Cl2N5O6
• Molecular Weight: 510.33 g/mol
• Exact Mass: 509.09
• IUPAC Name: 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(=O)Oc1c(Cl)cc(Cl)cc1C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1
• InChI: InChI=1S/C21H21Cl2N5O6/c1-10(29)34-19-14(6-12(22)7-15(19)23)16(8-18(31)32)28-17(30)9-26-20(33)11-3-2-4-13(5-11)27-21(24)25/h2-7,16H,8-9H2,1H3,(H,26,33)(H,28,30)(H,31,32)(H4,24,25,27)
• InChIKey: VXHSWZGENPWFIR-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 186.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 20745254) is 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is CC(=O)Oc1c(Cl)cc(Cl)cc1C(CC(=O)O)NC(=O)CNC(=O)c1cccc(N=C(N)N)c1.

What is the InChIKey of 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is VXHSWZGENPWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O6/c1-10(29)34-19-14(6-12(22)7-15(19)23)16(8-18(31)32)28-17(30)9-26-20(33)11-3-2-4-13(5-11)27-21(24)25/h2-7,16H,8-9H2,1H3,(H,26,33)(H,28,30)(H,31,32)(H4,24,25,27).

What are the key properties of 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid?

3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 510.33 g/mol, XLogP of 1.89, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 20745254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).