2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid

C14H32BN3O4 — CID 88551263

IUPAC2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
SMILESCN(C)CCN(C)CCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H32BN3O4/c1-17(2)11-12-18(3)10-6-8-14(16,13(19)20)7-4-5-9-15(21)22/h21-22H,4-12,16H2,1-3H3,(H,19,20)
InChIKeySLFXFDWVLLMZAQ-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.31
Rot. Bonds13

About 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid

2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid (PubChem CID 88551263) has the molecular formula C14H32BN3O4 and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
PubChem CID88551263
Molecular FormulaC14H32BN3O4
Molecular Weight317.24 g/mol
Exact Mass317.25
IUPAC Name2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid
SMILESCN(C)CCN(C)CCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H32BN3O4/c1-17(2)11-12-18(3)10-6-8-14(16,13(19)20)7-4-5-9-15(21)22/h21-22H,4-12,16H2,1-3H3,(H,19,20)
InChIKeySLFXFDWVLLMZAQ-UHFFFAOYSA-N
XLogP-0.31
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
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-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid (CID 88551263) is 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid is CN(C)CCN(C)CCCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid?
The InChIKey is SLFXFDWVLLMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32BN3O4/c1-17(2)11-12-18(3)10-6-8-14(16,13(19)20)7-4-5-9-15(21)22/h21-22H,4-12,16H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid has a molecular weight of 317.24 g/mol, XLogP of -0.31, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-[2-(dimethylamino)ethyl-methylamino]propyl]hexanoic acid is sourced from PubChem (CID 88551263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).