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

C10H23BClNO4 — CID 87173180

IUPAC2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
SMILESCC(C)CC(N)(CCCCB(O)O)C(=O)O.Cl
InChIInChI=1S/C10H22BNO4.ClH/c1-8(2)7-10(12,9(13)14)5-3-4-6-11(15)16;/h8,15-16H,3-7,12H2,1-2H3,(H,13,14);1H
InChIKeyJPDNLIUBIOUUAI-UHFFFAOYSA-N
MW267.56 g/mol
LogP0.88
Rot. Bonds8

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

2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride (PubChem CID 87173180) has the molecular formula C10H23BClNO4 and a molecular weight of 267.56 g/mol. Its IUPAC name is 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
PubChem CID87173180
Molecular FormulaC10H23BClNO4
Molecular Weight267.56 g/mol
Exact Mass267.14
IUPAC Name2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
SMILESCC(C)CC(N)(CCCCB(O)O)C(=O)O.Cl
InChIInChI=1S/C10H22BNO4.ClH/c1-8(2)7-10(12,9(13)14)5-3-4-6-11(15)16;/h8,15-16H,3-7,12H2,1-2H3,(H,13,14);1H
InChIKeyJPDNLIUBIOUUAI-UHFFFAOYSA-N
XLogP0.88
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.56
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]hexanoic acid;dihydrochloride
CID 87173214
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
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-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride
CID 87407058
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride (CID 87173180) is 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride is CC(C)CC(N)(CCCCB(O)O)C(=O)O.Cl.
What is the InChIKey of 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride?
The InChIKey is JPDNLIUBIOUUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BNO4.ClH/c1-8(2)7-10(12,9(13)14)5-3-4-6-11(15)16;/h8,15-16H,3-7,12H2,1-2H3,(H,13,14);1H.
What are the key properties of 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride?
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride has a molecular weight of 267.56 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride is sourced from PubChem (CID 87173180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).