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

C15H24N6O5S — CID 18232670

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

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18232670) has the molecular formula C15H24N6O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18232670
• Molecular Formula: C15H24N6O5S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C15H24N6O5S/c1-7(16)12(22)19-8(2)13(23)21-11(5-27)14(24)20-10(15(25)26)3-9-4-17-6-18-9/h4,6-8,10-11,27H,3,5,16H2,1-2H3,(H,17,18)(H,19,22)(H,20,24)(H,21,23)(H,25,26)
• InChIKey: ONROEROIDFPJDT-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)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18232670) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

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

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

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic 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)propanoylamino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18232670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).