2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C15H25N5O6S — CID 22653955

About 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 22653955) has the molecular formula C15H25N5O6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 22653955
• Molecular Formula: C15H25N5O6S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C15H25N5O6S/c1-7(15(25)26)18-13(23)10-3-2-4-20(10)14(24)9(6-27)19-12(22)8(16)5-11(17)21/h7-10,27H,2-6,16H2,1H3,(H2,17,21)(H,18,23)(H,19,22)(H,25,26)
• InChIKey: BCRGVZHFEJOJNJ-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	-2.82
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-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 22653955) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is BCRGVZHFEJOJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O6S/c1-7(15(25)26)18-13(23)10-3-2-4-20(10)14(24)9(6-27)19-12(22)8(16)5-11(17)21/h7-10,27H,2-6,16H2,1H3,(H2,17,21)(H,18,23)(H,19,22)(H,25,26).

What are the key properties of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 403.46 g/mol, XLogP of -2.82, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22653955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).