2-amino-6-borono-2-(cyanomethyl)hexanoic acid

C8H15BN2O4 — CID 46849550

IUPAC2-amino-6-borono-2-(cyanomethyl)hexanoic acid
SMILESN#CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H15BN2O4/c10-6-4-8(11,7(12)13)3-1-2-5-9(14)15/h14-15H,1-5,11H2,(H,12,13)
InChIKeyLRYKKEICDSJOQW-UHFFFAOYSA-N
MW214.03 g/mol
LogP-0.67
Rot. Bonds7

About 2-amino-6-borono-2-(cyanomethyl)hexanoic acid

2-amino-6-borono-2-(cyanomethyl)hexanoic acid (PubChem CID 46849550) has the molecular formula C8H15BN2O4 and a molecular weight of 214.03 g/mol. Its IUPAC name is 2-amino-6-borono-2-(cyanomethyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-(cyanomethyl)hexanoic acid
PubChem CID46849550
Molecular FormulaC8H15BN2O4
Molecular Weight214.03 g/mol
Exact Mass214.11
IUPAC Name2-amino-6-borono-2-(cyanomethyl)hexanoic acid
SMILESN#CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H15BN2O4/c10-6-4-8(11,7(12)13)3-1-2-5-9(14)15/h14-15H,1-5,11H2,(H,12,13)
InChIKeyLRYKKEICDSJOQW-UHFFFAOYSA-N
XLogP-0.67
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.03
LogP ≤ 5-0.67
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

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-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155558229
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
(2S)-2-amino-6-borono-2-methylhexanoic acid
CID 53249972
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
2-amino-2-(cyanomethyl)butanedioic acid
CID 19432074
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(cyanomethyl)hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-(cyanomethyl)hexanoic acid (CID 46849550) is 2-amino-6-borono-2-(cyanomethyl)hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-(cyanomethyl)hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-(cyanomethyl)hexanoic acid is N#CCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-(cyanomethyl)hexanoic acid?
The InChIKey is LRYKKEICDSJOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN2O4/c10-6-4-8(11,7(12)13)3-1-2-5-9(14)15/h14-15H,1-5,11H2,(H,12,13).
What are the key properties of 2-amino-6-borono-2-(cyanomethyl)hexanoic acid?
2-amino-6-borono-2-(cyanomethyl)hexanoic acid has a molecular weight of 214.03 g/mol, XLogP of -0.67, 7 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-(cyanomethyl)hexanoic acid is sourced from PubChem (CID 46849550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).