2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid

C16H29N5O7 — CID 18236945

About 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid

2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid (PubChem CID 18236945) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
• PubChem CID: 18236945
• Molecular Formula: C16H29N5O7
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.21
• IUPAC Name: 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N5O7/c1-8(18)13(24)20-10(5-3-4-6-17)15(26)19-9(2)14(25)21-11(16(27)28)7-12(22)23/h8-11H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)(H,27,28)
• InChIKey: ATKIOUNJWBCMLP-UHFFFAOYSA-N
• XLogP: -2.50
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid?

The IUPAC name of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid (CID 18236945) is 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid.

What is the SMILES notation for 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid?

The canonical SMILES for 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid?

The InChIKey is ATKIOUNJWBCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-8(18)13(24)20-10(5-3-4-6-17)15(26)19-9(2)14(25)21-11(16(27)28)7-12(22)23/h8-11H,3-7,17-18H2,1-2H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)(H,27,28).

What are the key properties of 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid?

2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid has a molecular weight of 403.44 g/mol, XLogP of -2.50, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid is sourced from PubChem (CID 18236945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).