2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C14H25N5O6S2 — CID 18254609

About 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18254609) has the molecular formula C14H25N5O6S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18254609
• Molecular Formula: C14H25N5O6S2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H25N5O6S2/c1-6(17-12(22)7(15)4-26)11(21)18-8(2-3-10(16)20)13(23)19-9(5-27)14(24)25/h6-9,26-27H,2-5,15H2,1H3,(H2,16,20)(H,17,22)(H,18,21)(H,19,23)(H,24,25)
• InChIKey: AYOCDKAXDBEBSD-UHFFFAOYSA-N
• XLogP: -3.00
• TPSA: 193.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	-3.00
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-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 18254609) is 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is AYOCDKAXDBEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S2/c1-6(17-12(22)7(15)4-26)11(21)18-8(2-3-10(16)20)13(23)19-9(5-27)14(24)25/h6-9,26-27H,2-5,15H2,1H3,(H2,16,20)(H,17,22)(H,18,21)(H,19,23)(H,24,25).

What are the key properties of 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 423.52 g/mol, XLogP of -3.00, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18254609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).