(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C22H26N6O8S — CID 73345532

About (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 73345532) has the molecular formula C22H26N6O8S and a molecular weight of 534.55 g/mol. Its IUPAC name is (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 73345532
• Molecular Formula: C22H26N6O8S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.15
• IUPAC Name: (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C22H26N6O8S/c23-15-5-1-13(2-6-15)9-17(22(33)34)28-20(31)12-26-18(29)10-25-19(30)11-27-21(32)14-3-7-16(8-4-14)37(24,35)36/h1-8,17H,9-12,23H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t17-/m0/s1
• InChIKey: VTJOZQNEBCZEMS-KRWDZBQOSA-N
• XLogP: -2.31
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 73345532) is (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is Nc1ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is VTJOZQNEBCZEMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O8S/c23-15-5-1-13(2-6-15)9-17(22(33)34)28-20(31)12-26-18(29)10-25-19(30)11-27-21(32)14-3-7-16(8-4-14)37(24,35)36/h1-8,17H,9-12,23H2,(H,25,30)(H,26,29)(H,27,32)(H,28,31)(H,33,34)(H2,24,35,36)/t17-/m0/s1.

What are the key properties of (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

(2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 534.55 g/mol, XLogP of -2.31, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-aminophenyl)-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 73345532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).