2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C15H25N5O8S — CID 22652165

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 22652165) has the molecular formula C15H25N5O8S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 22652165
• Molecular Formula: C15H25N5O8S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.14
• IUPAC Name: 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C15H25N5O8S/c1-6(18-13(25)7(16)4-10(17)21)12(24)20-9(5-29)14(26)19-8(15(27)28)2-3-11(22)23/h6-9,29H,2-5,16H2,1H3,(H2,17,21)(H,18,25)(H,19,26)(H,20,24)(H,22,23)(H,27,28)
• InChIKey: SWBAOBRIUWIFHD-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 22652165) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is SWBAOBRIUWIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O8S/c1-6(18-13(25)7(16)4-10(17)21)12(24)20-9(5-29)14(26)19-8(15(27)28)2-3-11(22)23/h6-9,29H,2-5,16H2,1H3,(H2,17,21)(H,18,25)(H,19,26)(H,20,24)(H,22,23)(H,27,28).

What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 435.46 g/mol, XLogP of -3.46, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22652165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).