2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride

C8H19B2ClN2O5 — CID 157468812

IUPAC2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride
SMILESCl.[H]/N=B/OCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H18B2N2O5.ClH/c11-8(7(13)14,4-6-17-9-12)3-1-2-5-10(15)16;/h12,15-16H,1-6,11H2,(H,13,14);1H
InChIKeyPPXXAEFDSNPFQU-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.38
Rot. Bonds10

About 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride

2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride (PubChem CID 157468812) has the molecular formula C8H19B2ClN2O5 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride
PubChem CID157468812
Molecular FormulaC8H19B2ClN2O5
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride
SMILESCl.[H]/N=B/OCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H18B2N2O5.ClH/c11-8(7(13)14,4-6-17-9-12)3-1-2-5-10(15)16;/h12,15-16H,1-6,11H2,(H,13,14);1H
InChIKeyPPXXAEFDSNPFQU-UHFFFAOYSA-N
XLogP-0.38
TPSA136.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride (CID 157468812) is 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride is Cl.[H]/N=B/OCCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride?
The InChIKey is PPXXAEFDSNPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18B2N2O5.ClH/c11-8(7(13)14,4-6-17-9-12)3-1-2-5-10(15)16;/h12,15-16H,1-6,11H2,(H,13,14);1H.
What are the key properties of 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride?
2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride has a molecular weight of 280.33 g/mol, XLogP of -0.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride is sourced from PubChem (CID 157468812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).