2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid

C9H19BN2O5 — CID 162251924

IUPAC2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
SMILESNC(=O)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C9H19BN2O5/c11-7(13)3-5-9(12,8(14)15)4-1-2-6-10(16)17/h16-17H,1-6,12H2,(H2,11,13)(H,14,15)
InChIKeyZYCHNTIZPXSHGR-UHFFFAOYSA-N
MW246.07 g/mol
LogP-1.32
Rot. Bonds9

About 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid

2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid (PubChem CID 162251924) has the molecular formula C9H19BN2O5 and a molecular weight of 246.07 g/mol. Its IUPAC name is 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
PubChem CID162251924
Molecular FormulaC9H19BN2O5
Molecular Weight246.07 g/mol
Exact Mass246.14
IUPAC Name2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
SMILESNC(=O)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C9H19BN2O5/c11-7(13)3-5-9(12,8(14)15)4-1-2-6-10(16)17/h16-17H,1-6,12H2,(H2,11,13)(H,14,15)
InChIKeyZYCHNTIZPXSHGR-UHFFFAOYSA-N
XLogP-1.32
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 5-1.32
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-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
(2R)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155537312
(2S)-2-amino-6-borono-2-[(diaminomethylideneamino)methyl]hexanoic acid
CID 155558229
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
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
2-amino-6-borono-2-(2-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid?
The IUPAC name of 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid (CID 162251924) is 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid.
What is the SMILES notation for 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid?
The canonical SMILES for 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid is NC(=O)CCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid?
The InChIKey is ZYCHNTIZPXSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BN2O5/c11-7(13)3-5-9(12,8(14)15)4-1-2-6-10(16)17/h16-17H,1-6,12H2,(H2,11,13)(H,14,15).
What are the key properties of 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid?
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid has a molecular weight of 246.07 g/mol, XLogP of -1.32, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid is sourced from PubChem (CID 162251924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).