2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid

C21H35BN2O4 — CID 174692427

IUPAC2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCC(CCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H35BN2O4/c23-21(20(25)26,12-4-5-14-22(27)28)13-17-24-15-10-19(11-16-24)9-8-18-6-2-1-3-7-18/h1-3,6-7,19,27-28H,4-5,8-17,23H2,(H,25,26)
InChIKeyNEDGTZDDJDCNCD-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.15
Rot. Bonds12

About 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid

2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid (PubChem CID 174692427) has the molecular formula C21H35BN2O4 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
PubChem CID174692427
Molecular FormulaC21H35BN2O4
Molecular Weight390.33 g/mol
Exact Mass390.27
IUPAC Name2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCC(CCc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C21H35BN2O4/c23-21(20(25)26,12-4-5-14-22(27)28)13-17-24-15-10-19(11-16-24)9-8-18-6-2-1-3-7-18/h1-3,6-7,19,27-28H,4-5,8-17,23H2,(H,25,26)
InChIKeyNEDGTZDDJDCNCD-UHFFFAOYSA-N
XLogP2.15
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.15
H-Bond Donors ≤ 54
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

CID 88582628
CID 88582628
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
(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
CID 66832804
1,4-bis(2-phenylethyl)piperidine
CID 86059939
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
1-[(3R)-3-amino-7-borono-3-carboxyheptyl]piperidine-3-carboxylic acid;hydrate;dihydrochloride
CID 67453657
2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
CID 174680255
2-amino-6-borono-2-[3-(4-ethylpiperazin-1-yl)propyl]hexanoic acid
CID 57415483
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid (CID 174692427) is 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid is NC(CCCCB(O)O)(CCN1CCC(CCc2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid?
The InChIKey is NEDGTZDDJDCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BN2O4/c23-21(20(25)26,12-4-5-14-22(27)28)13-17-24-15-10-19(11-16-24)9-8-18-6-2-1-3-7-18/h1-3,6-7,19,27-28H,4-5,8-17,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid has a molecular weight of 390.33 g/mol, XLogP of 2.15, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid is sourced from PubChem (CID 174692427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).