(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride

C13H29BCl2N2O5 — CID 66832804

IUPAC(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.N[C@](CCCCB(O)O)(CCN1CCC[C@H](O)C1)C(=O)O
InChIInChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(17)10-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H/t11-,13+;;/m0../s1
InChIKeyBMRSBRFCAZRQFS-VZCPBZATSA-N
MW375.10 g/mol
LogP0.10
Rot. Bonds9

About (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride

(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride (PubChem CID 66832804) has the molecular formula C13H29BCl2N2O5 and a molecular weight of 375.10 g/mol. Its IUPAC name is (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
PubChem CID66832804
Molecular FormulaC13H29BCl2N2O5
Molecular Weight375.10 g/mol
Exact Mass374.15
IUPAC Name(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride
SMILESCl.Cl.N[C@](CCCCB(O)O)(CCN1CCC[C@H](O)C1)C(=O)O
InChIInChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(17)10-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H/t11-,13+;;/m0../s1
InChIKeyBMRSBRFCAZRQFS-VZCPBZATSA-N
XLogP0.10
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 50.10
H-Bond Donors ≤ 55
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 (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride (CID 66832804) is (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride is Cl.Cl.N[C@](CCCCB(O)O)(CCN1CCC[C@H](O)C1)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride?
The InChIKey is BMRSBRFCAZRQFS-VZCPBZATSA-N. The full InChI is InChI=1S/C13H27BN2O5.2ClH/c15-13(12(18)19,5-1-2-7-14(20)21)6-9-16-8-3-4-11(17)10-16;;/h11,17,20-21H,1-10,15H2,(H,18,19);2*1H/t11-,13+;;/m0../s1.
What are the key properties of (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride?
(2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride has a molecular weight of 375.10 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-borono-2-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 66832804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).