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

C13H24N4O5S — CID 18257300

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18257300) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
• PubChem CID: 18257300
• Molecular Formula: C13H24N4O5S
• Molecular Weight: 348.43 g/mol
• Exact Mass: 348.15
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)CNC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C13H24N4O5S/c1-6(2)10(13(21)22)17-11(19)7(3)16-9(18)4-15-12(20)8(14)5-23/h6-8,10,23H,4-5,14H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22)
• InChIKey: AXGHUUCYOOVGOC-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.43
LogP ≤ 5	-1.91
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]acetyl]amino]propanoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18257300) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)CNC(=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]acetyl]amino]propanoylamino]-3-methylbutanoic acid?

The InChIKey is AXGHUUCYOOVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5S/c1-6(2)10(13(21)22)17-11(19)7(3)16-9(18)4-15-12(20)8(14)5-23/h6-8,10,23H,4-5,14H2,1-3H3,(H,15,20)(H,16,18)(H,17,19)(H,21,22).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 348.43 g/mol, XLogP of -1.91, 9 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]acetyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18257300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).