2,8-diamino-2-methyloctanoic acid

C9H20N2O2 — CID 87814639

IUPAC2,8-diamino-2-methyloctanoic acid
SMILESCC(N)(CCCCCCN)C(=O)O
InChIInChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)
InChIKeyZSOMLUKLVIXWFO-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.70
Rot. Bonds7

About 2,8-diamino-2-methyloctanoic acid

2,8-diamino-2-methyloctanoic acid (PubChem CID 87814639) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,8-diamino-2-methyloctanoic acid.

Molecular Properties

Compound Name2,8-diamino-2-methyloctanoic acid
PubChem CID87814639
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name2,8-diamino-2-methyloctanoic acid
SMILESCC(N)(CCCCCCN)C(=O)O
InChIInChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13)
InChIKeyZSOMLUKLVIXWFO-UHFFFAOYSA-N
XLogP0.70
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.70
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 2,8-diamino-2-methyloctanoic acid?
The IUPAC name of 2,8-diamino-2-methyloctanoic acid (CID 87814639) is 2,8-diamino-2-methyloctanoic acid.
What is the SMILES notation for 2,8-diamino-2-methyloctanoic acid?
The canonical SMILES for 2,8-diamino-2-methyloctanoic acid is CC(N)(CCCCCCN)C(=O)O.
What is the InChIKey of 2,8-diamino-2-methyloctanoic acid?
The InChIKey is ZSOMLUKLVIXWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2/c1-9(11,8(12)13)6-4-2-3-5-7-10/h2-7,10-11H2,1H3,(H,12,13).
What are the key properties of 2,8-diamino-2-methyloctanoic acid?
2,8-diamino-2-methyloctanoic acid has a molecular weight of 188.27 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-2-methyloctanoic acid is sourced from PubChem (CID 87814639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).