[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C12H25BN6O3 — CID 170795370

IUPAC[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCCCCNC(=O)Cn1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C12H25BN6O3/c1-2-3-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-5-7-13(21)22/h10,21-22H,2-9,14H2,1H3,(H,15,20)
InChIKeyZVASSEJVWNGXIJ-UHFFFAOYSA-N
MW312.18 g/mol
LogP-0.77
Rot. Bonds11

About [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795370) has the molecular formula C12H25BN6O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795370
Molecular FormulaC12H25BN6O3
Molecular Weight312.18 g/mol
Exact Mass312.21
IUPAC Name[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESCCCCNC(=O)Cn1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C12H25BN6O3/c1-2-3-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-5-7-13(21)22/h10,21-22H,2-9,14H2,1H3,(H,15,20)
InChIKeyZVASSEJVWNGXIJ-UHFFFAOYSA-N
XLogP-0.77
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 5-0.77
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'}

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Related Compounds

US11845767, Example 268
CID 170795367
US11845767, Example 272
CID 170795371
US11845767, Example 274
CID 170795373
US11845767, Example 275
CID 170795374
US11845767, Example 327
CID 170795426
US11845767, Example 355
CID 170795453
US11845767, Example 356
CID 170795454
US11845767, Example 269
CID 170795368
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)isobutyramide
CID 41568266
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)acetamide
CID 41568262
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)propionamide
CID 41568263
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)butyramide
CID 41568264

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795370) is [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is CCCCNC(=O)Cn1nnnc1C(N)CCCCB(O)O.
What is the InChIKey of [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is ZVASSEJVWNGXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BN6O3/c1-2-3-8-15-11(20)9-19-12(16-17-18-19)10(14)6-4-5-7-13(21)22/h10,21-22H,2-9,14H2,1H3,(H,15,20).
What are the key properties of [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 312.18 g/mol, XLogP of -0.77, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-(butylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).