1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C17H30N4O5S — CID 18500698

About 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18500698) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18500698
• Molecular Formula: C17H30N4O5S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.19
• IUPAC Name: 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H30N4O5S/c1-4-9(2)13(18)15(23)19-10(3)14(22)20-11(8-27)16(24)21-7-5-6-12(21)17(25)26/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
• InChIKey: KEZJTWZNVJMMKS-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 141.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	5
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 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18500698) is 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(N)C(=O)NC(C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KEZJTWZNVJMMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-4-9(2)13(18)15(23)19-10(3)14(22)20-11(8-27)16(24)21-7-5-6-12(21)17(25)26/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26).

What are the key properties of 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of -0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18500698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).