2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C18H34N4O5S — CID 18236358

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18236358) has the molecular formula C18H34N4O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18236358
• Molecular Formula: C18H34N4O5S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.22
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H34N4O5S/c1-6-10(4)14(22-15(23)11(5)19)17(25)20-12(7-9(2)3)16(24)21-13(8-28)18(26)27/h9-14,28H,6-8,19H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)
• InChIKey: IGMGSMRXPCFEAQ-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18236358) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IGMGSMRXPCFEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5S/c1-6-10(4)14(22-15(23)11(5)19)17(25)20-12(7-9(2)3)16(24)21-13(8-28)18(26)27/h9-14,28H,6-8,19H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 418.56 g/mol, XLogP of -0.11, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18236358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).