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

C14H24N6O7S — CID 18255324

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

2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18255324) has the molecular formula C14H24N6O7S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18255324
• Molecular Formula: C14H24N6O7S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C14H24N6O7S/c1-5(14(26)27)18-12(24)7(2-9(16)21)20-13(25)8(3-10(17)22)19-11(23)6(15)4-28/h5-8,28H,2-4,15H2,1H3,(H2,16,21)(H2,17,22)(H,18,24)(H,19,23)(H,20,25)(H,26,27)
• InChIKey: BLJHJWGAWDPMEF-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	-4.45
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-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18255324) is 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

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

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

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

The InChIKey is BLJHJWGAWDPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O7S/c1-5(14(26)27)18-12(24)7(2-9(16)21)20-13(25)8(3-10(17)22)19-11(23)6(15)4-28/h5-8,28H,2-4,15H2,1H3,(H2,16,21)(H2,17,22)(H,18,24)(H,19,23)(H,20,25)(H,26,27).

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

2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 420.45 g/mol, XLogP of -4.45, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18255324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).