4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid

C15H24N6O9 — CID 22653277

About 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 22653277) has the molecular formula C15H24N6O9 and a molecular weight of 432.39 g/mol. Its IUPAC name is 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 22653277
• Molecular Formula: C15H24N6O9
• Molecular Weight: 432.39 g/mol
• Exact Mass: 432.16
• IUPAC Name: 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C15H24N6O9/c1-5(12(26)21-8(15(29)30)3-10(18)23)19-14(28)7(4-11(24)25)20-13(27)6(16)2-9(17)22/h5-8H,2-4,16H2,1H3,(H2,17,22)(H2,18,23)(H,19,28)(H,20,27)(H,21,26)(H,24,25)(H,29,30)
• InChIKey: ILNCRXRYRWOXTL-UHFFFAOYSA-N
• XLogP: -4.90
• TPSA: 274.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	-4.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 22653277) is 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is ILNCRXRYRWOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O9/c1-5(12(26)21-8(15(29)30)3-10(18)23)19-14(28)7(4-11(24)25)20-13(27)6(16)2-9(17)22/h5-8H,2-4,16H2,1H3,(H2,17,22)(H2,18,23)(H,19,28)(H,20,27)(H,21,26)(H,24,25)(H,29,30).

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

4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 432.39 g/mol, XLogP of -4.90, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22653277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).