2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid

C8H20BN3O5S — CID 145113733

IUPAC2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
SMILESNS(=O)NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H20BN3O5S/c10-8(7(13)14,4-6-12-18(11)17)3-1-2-5-9(15)16/h12,15-16H,1-6,10-11H2,(H,13,14)
InChIKeyAQCWIEOSEAEIIV-UHFFFAOYSA-N
MW281.14 g/mol
LogP-2.07
Rot. Bonds10

About 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid

2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid (PubChem CID 145113733) has the molecular formula C8H20BN3O5S and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
PubChem CID145113733
Molecular FormulaC8H20BN3O5S
Molecular Weight281.14 g/mol
Exact Mass281.12
IUPAC Name2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
SMILESNS(=O)NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C8H20BN3O5S/c10-8(7(13)14,4-6-12-18(11)17)3-1-2-5-9(15)16/h12,15-16H,1-6,10-11H2,(H,13,14)
InChIKeyAQCWIEOSEAEIIV-UHFFFAOYSA-N
XLogP-2.07
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.14
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
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-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
CID 145219561
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-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
(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
(2R)-2-amino-6-borono-2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 54588659

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid (CID 145113733) is 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid is NS(=O)NCCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid?
The InChIKey is AQCWIEOSEAEIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20BN3O5S/c10-8(7(13)14,4-6-12-18(11)17)3-1-2-5-9(15)16/h12,15-16H,1-6,10-11H2,(H,13,14).
What are the key properties of 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid?
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid has a molecular weight of 281.14 g/mol, XLogP of -2.07, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid is sourced from PubChem (CID 145113733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).