2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C15H28N4O6S2 — CID 18239021

About 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18239021) has the molecular formula C15H28N4O6S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18239021
• Molecular Formula: C15H28N4O6S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.15
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)O
• InChI: InChI=1S/C15H28N4O6S2/c1-7(16)12(21)19-11(8(2)20)14(23)18-10(6-26)13(22)17-9(15(24)25)4-5-27-3/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)
• InChIKey: SDVWMPIMWBZFNU-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18239021) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is SDVWMPIMWBZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S2/c1-7(16)12(21)19-11(8(2)20)14(23)18-10(6-26)13(22)17-9(15(24)25)4-5-27-3/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 424.55 g/mol, XLogP of -2.06, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).