2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride

C18H33BCl2N2O5 — CID 174680255

IUPAC2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN(CCO)CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H31BN2O5.2ClH/c20-18(17(23)24,9-4-5-11-19(25)26)10-13-21(14-15-22)12-8-16-6-2-1-3-7-16;;/h1-3,6-7,22,25-26H,4-5,8-15,20H2,(H,23,24);2*1H
InChIKeySEKYOJHTKWQMCV-UHFFFAOYSA-N
MW439.19 g/mol
LogP1.18
Rot. Bonds14

About 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride (PubChem CID 174680255) has the molecular formula C18H33BCl2N2O5 and a molecular weight of 439.19 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
PubChem CID174680255
Molecular FormulaC18H33BCl2N2O5
Molecular Weight439.19 g/mol
Exact Mass438.19
IUPAC Name2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN(CCO)CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H31BN2O5.2ClH/c20-18(17(23)24,9-4-5-11-19(25)26)10-13-21(14-15-22)12-8-16-6-2-1-3-7-16;;/h1-3,6-7,22,25-26H,4-5,8-15,20H2,(H,23,24);2*1H
InChIKeySEKYOJHTKWQMCV-UHFFFAOYSA-N
XLogP1.18
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659
2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
CID 145219561
2-[2-hydroxyethyl(5-phenylpentyl)amino]ethanol
CID 18933224
(5,6-diamino-5-methylhexyl)boronic acid;2-phenylethylbenzene
CID 145219499
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
CID 66833318
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
2-amino-6-borono-2-[2-(4-chlorophenoxy)ethyl]hexanoic acid;hydrochloride
CID 66832506

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride (CID 174680255) is 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(CCN(CCO)CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride?
The InChIKey is SEKYOJHTKWQMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O5.2ClH/c20-18(17(23)24,9-4-5-11-19(25)26)10-13-21(14-15-22)12-8-16-6-2-1-3-7-16;;/h1-3,6-7,22,25-26H,4-5,8-15,20H2,(H,23,24);2*1H.
What are the key properties of 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride has a molecular weight of 439.19 g/mol, XLogP of 1.18, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 174680255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).