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

C11H19BN6O3 — CID 170795454

IUPAC[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCB(O)O
InChIInChI=1S/C11H19BN6O3/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21/h1,9,20-21H,3-8,13H2,(H,14,19)/t9-/m0/s1
InChIKeyKGEPAUWCNQIQHK-VIFPVBQESA-N
MW294.12 g/mol
LogP-1.93
Rot. Bonds9

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

[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795454) has the molecular formula C11H19BN6O3 and a molecular weight of 294.12 g/mol. Its IUPAC name is [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795454
Molecular FormulaC11H19BN6O3
Molecular Weight294.12 g/mol
Exact Mass294.16
IUPAC Name[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCB(O)O
InChIInChI=1S/C11H19BN6O3/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21/h1,9,20-21H,3-8,13H2,(H,14,19)/t9-/m0/s1
InChIKeyKGEPAUWCNQIQHK-VIFPVBQESA-N
XLogP-1.93
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 5-1.93
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'}

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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]pentyl]boronic acid?
The IUPAC name of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795454) is [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid is C#CCNC(=O)Cn1nnnc1[C@@H](N)CCCCB(O)O.
What is the InChIKey of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is KGEPAUWCNQIQHK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19BN6O3/c1-2-7-14-10(19)8-18-11(15-16-17-18)9(13)5-3-4-6-12(20)21/h1,9,20-21H,3-8,13H2,(H,14,19)/t9-/m0/s1.
What are the key properties of [(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid?
[(5S)-5-amino-5-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 294.12 g/mol, XLogP of -1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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]pentyl]boronic acid is sourced from PubChem (CID 170795454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).