2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid

C14H25BN4O5 — CID 66832861

IUPAC2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H25BN4O5/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20)
InChIKeyIRYVIUAHNNUFKB-UHFFFAOYSA-N
MW340.19 g/mol
LogP-1.12
Rot. Bonds9

About 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid

2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid (PubChem CID 66832861) has the molecular formula C14H25BN4O5 and a molecular weight of 340.19 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid
PubChem CID66832861
Molecular FormulaC14H25BN4O5
Molecular Weight340.19 g/mol
Exact Mass340.19
IUPAC Name2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O
InChIInChI=1S/C14H25BN4O5/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20)
InChIKeyIRYVIUAHNNUFKB-UHFFFAOYSA-N
XLogP-1.12
TPSA155.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.19
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
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 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid (CID 66832861) is 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid is NC(CCCCB(O)O)(CCN1CCc2[nH][nH]c(=O)c2C1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid?
The InChIKey is IRYVIUAHNNUFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN4O5/c16-14(13(21)22,4-1-2-6-15(23)24)5-8-19-7-3-11-10(9-19)12(20)18-17-11/h23-24H,1-9,16H2,(H,21,22)(H2,17,18,20).
What are the key properties of 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid?
2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid has a molecular weight of 340.19 g/mol, XLogP of -1.12, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(3-oxo-2,4,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]hexanoic acid is sourced from PubChem (CID 66832861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).