(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid

C11H23BN2O6 — CID 54588659

IUPAC(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
SMILESCN(CC[C@](N)(CCCCB(O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C11H23BN2O6/c1-14(8-9(15)16)7-5-11(13,10(17)18)4-2-3-6-12(19)20/h19-20H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyXDFGAQLIZLVHQK-LLVKDONJSA-N
MW290.12 g/mol
LogP-1.18
Rot. Bonds11

About (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid

(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid (PubChem CID 54588659) has the molecular formula C11H23BN2O6 and a molecular weight of 290.12 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
PubChem CID54588659
Molecular FormulaC11H23BN2O6
Molecular Weight290.12 g/mol
Exact Mass290.16
IUPAC Name(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
SMILESCN(CC[C@](N)(CCCCB(O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C11H23BN2O6/c1-14(8-9(15)16)7-5-11(13,10(17)18)4-2-3-6-12(19)20/h19-20H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyXDFGAQLIZLVHQK-LLVKDONJSA-N
XLogP-1.18
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 5-1.18
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-[2-[methyl(propyl)amino]ethyl]hexanoic acid
CID 78110000
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
CID 88551263
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-[(dimethylsulfamoylamino)methyl]hexanoic acid;hydrochloride
CID 140831216
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
(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 (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid (CID 54588659) is (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid is CN(CC[C@](N)(CCCCB(O)O)C(=O)O)CC(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid?
The InChIKey is XDFGAQLIZLVHQK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H23BN2O6/c1-14(8-9(15)16)7-5-11(13,10(17)18)4-2-3-6-12(19)20/h19-20H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid?
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid has a molecular weight of 290.12 g/mol, XLogP of -1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 54588659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).