3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid

C14H28N2O3 — CID 65492683

IUPAC3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCCCN)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-11(2)8-12(9-14(18)19)10-16-13(17)6-4-3-5-7-15/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVRXFWURFUBBUDD-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.76
Rot. Bonds11

About 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid

3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid (PubChem CID 65492683) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid
PubChem CID65492683
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)CCCCCN)CC(=O)O
InChIInChI=1S/C14H28N2O3/c1-11(2)8-12(9-14(18)19)10-16-13(17)6-4-3-5-7-15/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVRXFWURFUBBUDD-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid (CID 65492683) is 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)CCCCCN)CC(=O)O.
What is the InChIKey of 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is VRXFWURFUBBUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-11(2)8-12(9-14(18)19)10-16-13(17)6-4-3-5-7-15/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid?
3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.76, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-aminohexanoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65492683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).