2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C17H32N4O5S — CID 18254684

About 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18254684) has the molecular formula C17H32N4O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18254684
• Molecular Formula: C17H32N4O5S
• Molecular Weight: 404.53 g/mol
• Exact Mass: 404.21
• IUPAC Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H32N4O5S/c1-6-9(4)13(16(24)20-12(8(2)3)17(25)26)21-14(22)10(5)19-15(23)11(18)7-27/h8-13,27H,6-7,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
• InChIKey: LOIGJCHELHRYES-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.53
LogP ≤ 5	-0.50
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-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18254684) is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is LOIGJCHELHRYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5S/c1-6-9(4)13(16(24)20-12(8(2)3)17(25)26)21-14(22)10(5)19-15(23)11(18)7-27/h8-13,27H,6-7,18H2,1-5H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26).

What are the key properties of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 404.53 g/mol, XLogP of -0.50, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18254684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).