(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid

C29H30N4O4 — CID 172847930

About (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid

(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid (PubChem CID 172847930) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
• PubChem CID: 172847930
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
• SMILES: CCCCC(Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1)c1ccc(-c2noc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C29H30N4O4/c1-3-4-10-25(31-24-17-15-22(16-18-24)27(34)30-19(2)29(35)36)20-11-13-21(14-12-20)26-32-28(37-33-26)23-8-6-5-7-9-23/h5-9,11-19,25,31H,3-4,10H2,1-2H3,(H,30,34)(H,35,36)/t19-,25?/m0/s1
• InChIKey: XRJAUWVXCMYEHX-UBDBMELISA-N
• XLogP: 5.95
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid (CID 172847930) is (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid is CCCCC(Nc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1)c1ccc(-c2noc(-c3ccccc3)n2)cc1.

What is the InChIKey of (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid?

The InChIKey is XRJAUWVXCMYEHX-UBDBMELISA-N. The full InChI is InChI=1S/C29H30N4O4/c1-3-4-10-25(31-24-17-15-22(16-18-24)27(34)30-19(2)29(35)36)20-11-13-21(14-12-20)26-32-28(37-33-26)23-8-6-5-7-9-23/h5-9,11-19,25,31H,3-4,10H2,1-2H3,(H,30,34)(H,35,36)/t19-,25?/m0/s1.

What are the key properties of (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid?

(2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 172847930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).