2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C11H20N4O5S2 — CID 18234318

About 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18234318) has the molecular formula C11H20N4O5S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18234318
• Molecular Formula: C11H20N4O5S2
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.09
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C11H20N4O5S2/c1-5(12)9(17)15-6(3-21)10(18)13-2-8(16)14-7(4-22)11(19)20/h5-7,21-22H,2-4,12H2,1H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20)
• InChIKey: FODWPTGZPBWKOJ-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 150.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	-2.64
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-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18234318) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is FODWPTGZPBWKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5S2/c1-5(12)9(17)15-6(3-21)10(18)13-2-8(16)14-7(4-22)11(19)20/h5-7,21-22H,2-4,12H2,1H3,(H,13,18)(H,14,16)(H,15,17)(H,19,20).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 352.44 g/mol, XLogP of -2.64, 9 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-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18234318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).