2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid

C15H28N4O5S — CID 22702537

About 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 22702537) has the molecular formula C15H28N4O5S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 22702537
• Molecular Formula: C15H28N4O5S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.18
• IUPAC Name: 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C15H28N4O5S/c1-7(2)5-10(16)13(21)17-8(3)12(20)19-11(6-25)14(22)18-9(4)15(23)24/h7-11,25H,5-6,16H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
• InChIKey: QGYDEBHSGIADNB-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	-1.13
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-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 22702537) is 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(C)CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is QGYDEBHSGIADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5S/c1-7(2)5-10(16)13(21)17-8(3)12(20)19-11(6-25)14(22)18-9(4)15(23)24/h7-11,25H,5-6,16H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24).

What are the key properties of 2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid?

2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 376.48 g/mol, XLogP of -1.13, 10 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-4-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 22702537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).