2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride

C9H21BClNO5 — CID 87173227

IUPAC2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
SMILESCl.NC(CCCO)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C9H20BNO5.ClH/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15)16;/h12,15-16H,1-7,11H2,(H,13,14);1H
InChIKeyRVKSKCKDHSXRTI-UHFFFAOYSA-N
MW269.53 g/mol
LogP-0.39
Rot. Bonds9

About 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride

2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride (PubChem CID 87173227) has the molecular formula C9H21BClNO5 and a molecular weight of 269.53 g/mol. Its IUPAC name is 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
PubChem CID87173227
Molecular FormulaC9H21BClNO5
Molecular Weight269.53 g/mol
Exact Mass269.12
IUPAC Name2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
SMILESCl.NC(CCCO)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C9H20BNO5.ClH/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15)16;/h12,15-16H,1-7,11H2,(H,13,14);1H
InChIKeyRVKSKCKDHSXRTI-UHFFFAOYSA-N
XLogP-0.39
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.53
LogP ≤ 5-0.39
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-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
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-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155558229
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
(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-[2-[methyl(propyl)amino]ethyl]hexanoic acid
CID 78110000
[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide
CID 71295765

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride?
The IUPAC name of 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride (CID 87173227) is 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride?
The canonical SMILES for 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride is Cl.NC(CCCO)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride?
The InChIKey is RVKSKCKDHSXRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BNO5.ClH/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15)16;/h12,15-16H,1-7,11H2,(H,13,14);1H.
What are the key properties of 2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride?
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride has a molecular weight of 269.53 g/mol, XLogP of -0.39, 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-(3-hydroxypropyl)hexanoic acid;hydrochloride is sourced from PubChem (CID 87173227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).