2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

C15H26N4O6S — CID 18260391

About 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 18260391) has the molecular formula C15H26N4O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 18260391
• Molecular Formula: C15H26N4O6S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.16
• IUPAC Name: 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C15H26N4O6S/c1-7(15(24)25)17-13(22)11(8(2)20)18-12(21)10-4-3-5-19(10)14(23)9(16)6-26/h7-11,20,26H,3-6,16H2,1-2H3,(H,17,22)(H,18,21)(H,24,25)
• InChIKey: IUMZZLXVVJRNHX-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 162.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid (CID 18260391) is 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is CC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CS)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

The InChIKey is IUMZZLXVVJRNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O6S/c1-7(15(24)25)17-13(22)11(8(2)20)18-12(21)10-4-3-5-19(10)14(23)9(16)6-26/h7-11,20,26H,3-6,16H2,1-2H3,(H,17,22)(H,18,21)(H,24,25).

What are the key properties of 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid?

2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 390.46 g/mol, XLogP of -2.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 18260391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).