2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid

C12H27BN2O4 — CID 78110000

IUPAC2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid
SMILESCCCN(C)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-3-9-15(2)10-7-12(14,11(16)17)6-4-5-8-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17)
InChIKeyPZLAQLABOPNYDA-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.14
Rot. Bonds11

About 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid

2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid (PubChem CID 78110000) has the molecular formula C12H27BN2O4 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid
PubChem CID78110000
Molecular FormulaC12H27BN2O4
Molecular Weight274.17 g/mol
Exact Mass274.21
IUPAC Name2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid
SMILESCCCN(C)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-3-9-15(2)10-7-12(14,11(16)17)6-4-5-8-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17)
InChIKeyPZLAQLABOPNYDA-UHFFFAOYSA-N
XLogP0.14
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-2-ethyl-5-[methyl(pentyl)amino]pentanoic acid
CID 106805783
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
CID 57415483
2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
CID 140831216
2-amino-2-octadecylicosanoic acid
CID 18935913
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid (CID 78110000) is 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid is CCCN(C)CCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid?
The InChIKey is PZLAQLABOPNYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BN2O4/c1-3-9-15(2)10-7-12(14,11(16)17)6-4-5-8-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid has a molecular weight of 274.17 g/mol, XLogP of 0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 78110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).