2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride

C13H31BCl2N2O5 — CID 87407058

IUPAC2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride
SMILESCC(C[C@H](C)CO)NCC(N)(CCCCB(O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C13H29BN2O5.2ClH/c1-10(8-17)7-11(2)16-9-13(15,12(18)19)5-3-4-6-14(20)21;;/h10-11,16-17,20-21H,3-9,15H2,1-2H3,(H,18,19);2*1H/t10-,11?,13?;;/m0../s1
InChIKeyWDXVYLHFCGTVAP-UHUGCVDJSA-N
MW377.12 g/mol
LogP0.25
Rot. Bonds12

About 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride (PubChem CID 87407058) has the molecular formula C13H31BCl2N2O5 and a molecular weight of 377.12 g/mol. Its IUPAC name is 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride
PubChem CID87407058
Molecular FormulaC13H31BCl2N2O5
Molecular Weight377.12 g/mol
Exact Mass376.17
IUPAC Name2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride
SMILESCC(C[C@H](C)CO)NCC(N)(CCCCB(O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C13H29BN2O5.2ClH/c1-10(8-17)7-11(2)16-9-13(15,12(18)19)5-3-4-6-14(20)21;;/h10-11,16-17,20-21H,3-9,15H2,1-2H3,(H,18,19);2*1H/t10-,11?,13?;;/m0../s1
InChIKeyWDXVYLHFCGTVAP-UHUGCVDJSA-N
XLogP0.25
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.12
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride with MolForge

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Related Compounds

2-amino-6-borono-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]hexanoic acid;dihydrochloride
CID 87173214
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
CID 140831216
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
CID 66833318
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
(2S)-2-amino-6-borono-2-methylhexanoic acid
CID 53249972
(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155558229
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride (CID 87407058) is 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride is CC(C[C@H](C)CO)NCC(N)(CCCCB(O)O)C(=O)O.Cl.Cl.
What is the InChIKey of 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride?
The InChIKey is WDXVYLHFCGTVAP-UHUGCVDJSA-N. The full InChI is InChI=1S/C13H29BN2O5.2ClH/c1-10(8-17)7-11(2)16-9-13(15,12(18)19)5-3-4-6-14(20)21;;/h10-11,16-17,20-21H,3-9,15H2,1-2H3,(H,18,19);2*1H/t10-,11?,13?;;/m0../s1.
What are the key properties of 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride has a molecular weight of 377.12 g/mol, XLogP of 0.25, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[[[(4S)-5-hydroxy-4-methylpentan-2-yl]amino]methyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 87407058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).