2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid

C12H26N4O3 — CID 15682813

IUPAC2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid
SMILESNCCCCC(N)C(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C12H26N4O3/c13-7-3-1-5-9(14)11(17)16-8-4-2-6-10(15)12(18)19/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)
InChIKeyISWYJQKGNGBKJG-UHFFFAOYSA-N
MW274.37 g/mol
LogP-0.86
Rot. Bonds11

About 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid

2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid (PubChem CID 15682813) has the molecular formula C12H26N4O3 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid
PubChem CID15682813
Molecular FormulaC12H26N4O3
Molecular Weight274.37 g/mol
Exact Mass274.20
IUPAC Name2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid
SMILESNCCCCC(N)C(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C12H26N4O3/c13-7-3-1-5-9(14)11(17)16-8-4-2-6-10(15)12(18)19/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)
InChIKeyISWYJQKGNGBKJG-UHFFFAOYSA-N
XLogP-0.86
TPSA144.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid?
The IUPAC name of 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid (CID 15682813) is 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid.
What is the SMILES notation for 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid?
The canonical SMILES for 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid is NCCCCC(N)C(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid?
The InChIKey is ISWYJQKGNGBKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3/c13-7-3-1-5-9(14)11(17)16-8-4-2-6-10(15)12(18)19/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid?
2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid has a molecular weight of 274.37 g/mol, XLogP of -0.86, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,6-diaminohexanoylamino)hexanoic acid is sourced from PubChem (CID 15682813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).