2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C15H28N6O7 — CID 18305140

About 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18305140) has the molecular formula C15H28N6O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18305140
• Molecular Formula: C15H28N6O7
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCCCCC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C15H28N6O7/c16-4-2-1-3-8(17)13(25)19-6-12(24)20-9(5-11(18)23)14(26)21-10(7-22)15(27)28/h8-10,22H,1-7,16-17H2,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28)
• InChIKey: PAXDLCOBFBYZHP-UHFFFAOYSA-N
• XLogP: -4.52
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 18305140) is 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is NCCCCC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is PAXDLCOBFBYZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O7/c16-4-2-1-3-8(17)13(25)19-6-12(24)20-9(5-11(18)23)14(26)21-10(7-22)15(27)28/h8-10,22H,1-7,16-17H2,(H2,18,23)(H,19,25)(H,20,24)(H,21,26)(H,27,28).

What are the key properties of 2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?

2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 404.42 g/mol, XLogP of -4.52, 14 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-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18305140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).