2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C15H24N6O5S — CID 18235761

About 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18235761) has the molecular formula C15H24N6O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18235761
• Molecular Formula: C15H24N6O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H24N6O5S/c1-7(16)12(22)20-10(3-9-4-17-6-18-9)14(24)19-8(2)13(23)21-11(5-27)15(25)26/h4,6-8,10-11,27H,3,5,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,22)(H,21,23)(H,25,26)
• InChIKey: OEZQMIJEZQZHLJ-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18235761) is 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is OEZQMIJEZQZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O5S/c1-7(16)12(22)20-10(3-9-4-17-6-18-9)14(24)19-8(2)13(23)21-11(5-27)15(25)26/h4,6-8,10-11,27H,3,5,16H2,1-2H3,(H,17,18)(H,19,24)(H,20,22)(H,21,23)(H,25,26).

What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 400.46 g/mol, XLogP of -2.21, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18235761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).