2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid

C14H29BN2O4 — CID 66833449

IUPAC2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid
SMILESCC(C)CNC1CC(C(N)(CCCCB(O)O)C(=O)O)C1
InChIInChI=1S/C14H29BN2O4/c1-10(2)9-17-12-7-11(8-12)14(16,13(18)19)5-3-4-6-15(20)21/h10-12,17,20-21H,3-9,16H2,1-2H3,(H,18,19)
InChIKeyYQBXRMVQIFDRLJ-UHFFFAOYSA-N
MW300.21 g/mol
LogP0.44
Rot. Bonds10

About 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid (PubChem CID 66833449) has the molecular formula C14H29BN2O4 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid
PubChem CID66833449
Molecular FormulaC14H29BN2O4
Molecular Weight300.21 g/mol
Exact Mass300.22
IUPAC Name2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid
SMILESCC(C)CNC1CC(C(N)(CCCCB(O)O)C(=O)O)C1
InChIInChI=1S/C14H29BN2O4/c1-10(2)9-17-12-7-11(8-12)14(16,13(18)19)5-3-4-6-15(20)21/h10-12,17,20-21H,3-9,16H2,1-2H3,(H,18,19)
InChIKeyYQBXRMVQIFDRLJ-UHFFFAOYSA-N
XLogP0.44
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 50.44
H-Bond Donors ≤ 55
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-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid (CID 66833449) is 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid is CC(C)CNC1CC(C(N)(CCCCB(O)O)C(=O)O)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid?
The InChIKey is YQBXRMVQIFDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29BN2O4/c1-10(2)9-17-12-7-11(8-12)14(16,13(18)19)5-3-4-6-15(20)21/h10-12,17,20-21H,3-9,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid has a molecular weight of 300.21 g/mol, XLogP of 0.44, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[3-(2-methylpropylamino)cyclobutyl]hexanoic acid is sourced from PubChem (CID 66833449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).