2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid

C12H27BN2O4 — CID 71678226

IUPAC2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
SMILESCCN(CC)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-3-15(4-2)10-8-12(14,11(16)17)7-5-6-9-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17)
InChIKeyPTSLRKWVFCQFLK-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.14
Rot. Bonds11

About 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid

2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid (PubChem CID 71678226) has the molecular formula C12H27BN2O4 and a molecular weight of 274.17 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
PubChem CID71678226
Molecular FormulaC12H27BN2O4
Molecular Weight274.17 g/mol
Exact Mass274.21
IUPAC Name2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid
SMILESCCN(CC)CCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C12H27BN2O4/c1-3-15(4-2)10-8-12(14,11(16)17)7-5-6-9-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17)
InChIKeyPTSLRKWVFCQFLK-UHFFFAOYSA-N
XLogP0.14
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(diethylamino)ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid (CID 71678226) is 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid is CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid?
The InChIKey is PTSLRKWVFCQFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BN2O4/c1-3-15(4-2)10-8-12(14,11(16)17)7-5-6-9-13(18)19/h18-19H,3-10,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid?
2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid has a molecular weight of 274.17 g/mol, XLogP of 0.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(diethylamino)ethyl]hexanoic acid is sourced from PubChem (CID 71678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).