2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C13H24N4O6S2 — CID 18254581

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

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18254581) has the molecular formula C13H24N4O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18254581
• Molecular Formula: C13H24N4O6S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.11
• IUPAC Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C13H24N4O6S2/c1-5(15-11(20)7(14)3-24)10(19)16-8(4-25)12(21)17-9(6(2)18)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,21)(H,22,23)
• InChIKey: FLEBFNIPRUHWSN-UHFFFAOYSA-N
• XLogP: -2.89
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	8
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-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18254581) is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is FLEBFNIPRUHWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6S2/c1-5(15-11(20)7(14)3-24)10(19)16-8(4-25)12(21)17-9(6(2)18)13(22)23/h5-9,18,24-25H,3-4,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,21)(H,22,23).

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

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 396.49 g/mol, XLogP of -2.89, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18254581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).