[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide

C13H24BN2O5- — CID 75815431

IUPAC[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide
SMILESN[C@](CCCC[B-](O)(O)O)(CCN1C=CC=CC1)C(=O)O
InChIInChI=1S/C13H24BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h1,4-5,9,19-21H,2-3,6-8,10-11,15H2,(H,17,18)/q-1/t13-/m1/s1
InChIKeyQJEXZNWBDUZMNC-CYBMUJFWSA-N
MW299.16 g/mol
LogP-0.37
Rot. Bonds9

About [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide

[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide (PubChem CID 75815431) has the molecular formula C13H24BN2O5- and a molecular weight of 299.16 g/mol. Its IUPAC name is [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide
PubChem CID75815431
Molecular FormulaC13H24BN2O5-
Molecular Weight299.16 g/mol
Exact Mass299.18
IUPAC Name[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide
SMILESN[C@](CCCC[B-](O)(O)O)(CCN1C=CC=CC1)C(=O)O
InChIInChI=1S/C13H24BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h1,4-5,9,19-21H,2-3,6-8,10-11,15H2,(H,17,18)/q-1/t13-/m1/s1
InChIKeyQJEXZNWBDUZMNC-CYBMUJFWSA-N
XLogP-0.37
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
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 [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide?
The IUPAC name of [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide (CID 75815431) is [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide.
What is the SMILES notation for [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide?
The canonical SMILES for [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide is N[C@](CCCC[B-](O)(O)O)(CCN1C=CC=CC1)C(=O)O.
What is the InChIKey of [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide?
The InChIKey is QJEXZNWBDUZMNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h1,4-5,9,19-21H,2-3,6-8,10-11,15H2,(H,17,18)/q-1/t13-/m1/s1.
What are the key properties of [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide?
[(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide has a molecular weight of 299.16 g/mol, XLogP of -0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-amino-5-carboxy-7-(2H-pyridin-1-yl)heptyl]-trihydroxyboranuide is sourced from PubChem (CID 75815431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).