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

C17H32N4O5S2 — CID 18236398

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

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18236398) has the molecular formula C17H32N4O5S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18236398
• Molecular Formula: C17H32N4O5S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.18
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)N)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H32N4O5S2/c1-5-9(2)13(21-14(22)10(3)18)16(24)19-11(6-7-28-4)15(23)20-12(8-27)17(25)26/h9-13,27H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)
• InChIKey: SSGJZTSBWMSDTP-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	6
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-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18236398) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is SSGJZTSBWMSDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5S2/c1-5-9(2)13(21-14(22)10(3)18)16(24)19-11(6-7-28-4)15(23)20-12(8-27)17(25)26/h9-13,27H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26).

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

2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 436.60 g/mol, XLogP of -0.40, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18236398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).