2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid

C15H32BN3O4 — CID 57415483

IUPAC2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
SMILESCCN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C15H32BN3O4/c1-2-18-10-12-19(13-11-18)9-5-7-15(17,14(20)21)6-3-4-8-16(22)23/h22-23H,2-13,17H2,1H3,(H,20,21)
InChIKeyFFJFBFSKGTUCRE-UHFFFAOYSA-N
MW329.25 g/mol
LogP-0.17
Rot. Bonds11

About 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid

2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid (PubChem CID 57415483) has the molecular formula C15H32BN3O4 and a molecular weight of 329.25 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
PubChem CID57415483
Molecular FormulaC15H32BN3O4
Molecular Weight329.25 g/mol
Exact Mass329.25
IUPAC Name2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
SMILESCCN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1
InChIInChI=1S/C15H32BN3O4/c1-2-18-10-12-19(13-11-18)9-5-7-15(17,14(20)21)6-3-4-8-16(22)23/h22-23H,2-13,17H2,1H3,(H,20,21)
InChIKeyFFJFBFSKGTUCRE-UHFFFAOYSA-N
XLogP-0.17
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
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-thiomorpholin-4-ylethyl)hexanoic acid
CID 66832761
2-amino-6-borono-2-[2-(4-hydroxypiperidin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 66833071
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
CID 66832768
2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414472
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-amino-6-borono-2-[3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
CID 57414340
2-amino-6-borono-2-[3-[4-[(2-fluoro-5-methylphenyl)carbamoyl]piperazin-1-yl]propyl]hexanoic acid
CID 160643583
(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid (CID 57415483) is 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid is CCN1CCN(CCCC(N)(CCCCB(O)O)C(=O)O)CC1.
What is the InChIKey of 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid?
The InChIKey is FFJFBFSKGTUCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32BN3O4/c1-2-18-10-12-19(13-11-18)9-5-7-15(17,14(20)21)6-3-4-8-16(22)23/h22-23H,2-13,17H2,1H3,(H,20,21).
What are the key properties of 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid?
2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid has a molecular weight of 329.25 g/mol, XLogP of -0.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid is sourced from PubChem (CID 57415483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).