[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide

C9H21BNO6- — CID 71295765

IUPAC[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide
SMILESN[C@@](CCCO)(CCCC[B-](O)(O)O)C(=O)O
InChIInChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
InChIKeyNLSMSWJRKXBPCL-SECBINFHSA-N
MW250.08 g/mol
LogP-1.37
Rot. Bonds9

About [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide

[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide (PubChem CID 71295765) has the molecular formula C9H21BNO6- and a molecular weight of 250.08 g/mol. Its IUPAC name is [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide
PubChem CID71295765
Molecular FormulaC9H21BNO6-
Molecular Weight250.08 g/mol
Exact Mass250.15
IUPAC Name[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide
SMILESN[C@@](CCCO)(CCCC[B-](O)(O)O)C(=O)O
InChIInChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
InChIKeyNLSMSWJRKXBPCL-SECBINFHSA-N
XLogP-1.37
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.08
LogP ≤ 5-1.37
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 [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide?
The IUPAC name of [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide (CID 71295765) is [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide.
What is the SMILES notation for [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide?
The canonical SMILES for [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide is N[C@@](CCCO)(CCCC[B-](O)(O)O)C(=O)O.
What is the InChIKey of [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide?
The InChIKey is NLSMSWJRKXBPCL-SECBINFHSA-N. The full InChI is InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1.
What are the key properties of [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide?
[(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide has a molecular weight of 250.08 g/mol, XLogP of -1.37, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-amino-5-carboxy-8-hydroxyoctyl]-trihydroxyboranuide is sourced from PubChem (CID 71295765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).