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

C14H24N6O7S — CID 22652125

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

2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22652125) has the molecular formula C14H24N6O7S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22652125
• Molecular Formula: C14H24N6O7S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H24N6O7S/c1-5(18-12(24)6(15)2-9(16)21)11(23)19-7(3-10(17)22)13(25)20-8(4-28)14(26)27/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: AGIYSQFEYQQXTO-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-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 22652125) is 2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is AGIYSQFEYQQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O7S/c1-5(18-12(24)6(15)2-9(16)21)11(23)19-7(3-10(17)22)13(25)20-8(4-28)14(26)27/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-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic 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-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22652125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).