[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid

C12H21BN6O3 — CID 170795426

IUPAC[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCCB(O)O
InChIInChI=1S/C12H21BN6O3/c1-2-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-7-13(21)22/h1,10,21-22H,3-9,14H2,(H,15,20)
InChIKeyKSNSJMYMEBPFCB-UHFFFAOYSA-N
MW308.15 g/mol
LogP-1.54
Rot. Bonds10

About [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid

[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid (PubChem CID 170795426) has the molecular formula C12H21BN6O3 and a molecular weight of 308.15 g/mol. Its IUPAC name is [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid.

Molecular Properties

Compound Name[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
PubChem CID170795426
Molecular FormulaC12H21BN6O3
Molecular Weight308.15 g/mol
Exact Mass308.18
IUPAC Name[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCCB(O)O
InChIInChI=1S/C12H21BN6O3/c1-2-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-7-13(21)22/h1,10,21-22H,3-9,14H2,(H,15,20)
InChIKeyKSNSJMYMEBPFCB-UHFFFAOYSA-N
XLogP-1.54
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11845767, Example 268
CID 170795367
US11845767, Example 271
CID 170795370
US11845767, Example 272
CID 170795371
US11845767, Example 275
CID 170795374
US11845767, Example 355
CID 170795453
US11845767, Example 356
CID 170795454
[6-Amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid
CID 155738268
[5-Amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282373
[6-Amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
[(5R)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282504
[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282581
[5-Amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057942

Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The IUPAC name of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid (CID 170795426) is [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid.
What is the SMILES notation for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The canonical SMILES for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid is C#CCNC(=O)Cn1nnnc1C(N)CCCCCB(O)O.
What is the InChIKey of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
The InChIKey is KSNSJMYMEBPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN6O3/c1-2-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-7-13(21)22/h1,10,21-22H,3-9,14H2,(H,15,20).
What are the key properties of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid?
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid has a molecular weight of 308.15 g/mol, XLogP of -1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexyl]boronic acid is sourced from PubChem (CID 170795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).