2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride

C13H29BCl2N2O6 — CID 66832768

IUPAC2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCC(=O)CC1)C(=O)O.O
InChIInChI=1S/C13H25BN2O5.2ClH.H2O/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;;/h20-21H,1-10,15H2,(H,18,19);2*1H;1H2
InChIKeyKFNBZEFYSOEWBM-UHFFFAOYSA-N
MW391.10 g/mol
LogP-0.51
Rot. Bonds9

About 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride

2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride (PubChem CID 66832768) has the molecular formula C13H29BCl2N2O6 and a molecular weight of 391.10 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
PubChem CID66832768
Molecular FormulaC13H29BCl2N2O6
Molecular Weight391.10 g/mol
Exact Mass390.15
IUPAC Name2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(CCN1CCC(=O)CC1)C(=O)O.O
InChIInChI=1S/C13H25BN2O5.2ClH.H2O/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;;/h20-21H,1-10,15H2,(H,18,19);2*1H;1H2
InChIKeyKFNBZEFYSOEWBM-UHFFFAOYSA-N
XLogP-0.51
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 5-0.51
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride (CID 66832768) is 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(CCN1CCC(=O)CC1)C(=O)O.O.
What is the InChIKey of 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride?
The InChIKey is KFNBZEFYSOEWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O5.2ClH.H2O/c15-13(12(18)19,5-1-2-7-14(20)21)6-10-16-8-3-11(17)4-9-16;;;/h20-21H,1-10,15H2,(H,18,19);2*1H;1H2.
What are the key properties of 2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride?
2-amino-6-borono-2-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride has a molecular weight of 391.10 g/mol, XLogP of -0.51, 9 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-[2-(4-oxopiperidin-1-yl)ethyl]hexanoic acid;hydrate;dihydrochloride is sourced from PubChem (CID 66832768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).