2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid

C12H27BN2O4 — CID 87173202

IUPAC2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
SMILESCC(C)(C)NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-11(2,3)15-9-7-12(14,10(16)17)6-4-5-8-13(18)19/h15,18-19H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyKKAHCVKZVZKZHB-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.19
Rot. Bonds9

About 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid

2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid (PubChem CID 87173202) has the molecular formula C12H27BN2O4 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
PubChem CID87173202
Molecular FormulaC12H27BN2O4
Molecular Weight274.17 g/mol
Exact Mass274.21
IUPAC Name2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
SMILESCC(C)(C)NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-11(2,3)15-9-7-12(14,10(16)17)6-4-5-8-13(18)19/h15,18-19H,4-9,14H2,1-3H3,(H,16,17)
InChIKeyKKAHCVKZVZKZHB-UHFFFAOYSA-N
XLogP0.19
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.19
H-Bond Donors ≤ 55
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-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
(2S)-2-amino-6-borono-2-methylhexanoic acid
CID 53249972
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155558229
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659
2-amino-6-borono-2-[2-[methyl(propyl)amino]ethyl]hexanoic acid
CID 78110000
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid (CID 87173202) is 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid is CC(C)(C)NCCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid?
The InChIKey is KKAHCVKZVZKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BN2O4/c1-11(2,3)15-9-7-12(14,10(16)17)6-4-5-8-13(18)19/h15,18-19H,4-9,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid?
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid has a molecular weight of 274.17 g/mol, XLogP of 0.19, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid is sourced from PubChem (CID 87173202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).