[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

C11H20BClN6O4 — CID 163282581

IUPAC[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCOB(O)O.Cl
InChIInChI=1S/C11H19BN6O4.ClH/c1-2-6-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-7-22-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H/t9-;/m0./s1
InChIKeyXLGRFVZUQHYNRG-FVGYRXGTSA-N
MW346.58 g/mol
LogP-2.00
Rot. Bonds10

About [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (PubChem CID 163282581) has the molecular formula C11H20BClN6O4 and a molecular weight of 346.58 g/mol. Its IUPAC name is [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
PubChem CID163282581
Molecular FormulaC11H20BClN6O4
Molecular Weight346.58 g/mol
Exact Mass346.13
IUPAC Name[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCOB(O)O.Cl
InChIInChI=1S/C11H19BN6O4.ClH/c1-2-6-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-7-22-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H/t9-;/m0./s1
InChIKeyXLGRFVZUQHYNRG-FVGYRXGTSA-N
XLogP-2.00
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The IUPAC name of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (CID 163282581) is [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.
What is the SMILES notation for [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The canonical SMILES for [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is C#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCOB(O)O.Cl.
What is the InChIKey of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The InChIKey is XLGRFVZUQHYNRG-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H19BN6O4.ClH/c1-2-6-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-7-22-12(20)21;/h1,9,20-21H,3-8,13H2,(H,14,19);1H/t9-;/m0./s1.
What are the key properties of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride has a molecular weight of 346.58 g/mol, XLogP of -2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).