2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid

C19H29BF2N2O4 — CID 71553743

IUPAC2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H29BF2N2O4/c21-16-6-5-13(10-17(16)22)4-3-9-24-15-11-14(12-15)19(23,18(25)26)7-1-2-8-20(27)28/h5-6,10,14-15,24,27-28H,1-4,7-9,11-12,23H2,(H,25,26)
InChIKeyKHFQMAYXXSXMGG-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.69
Rot. Bonds12

About 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid

2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid (PubChem CID 71553743) has the molecular formula C19H29BF2N2O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid
PubChem CID71553743
Molecular FormulaC19H29BF2N2O4
Molecular Weight398.26 g/mol
Exact Mass398.22
IUPAC Name2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H29BF2N2O4/c21-16-6-5-13(10-17(16)22)4-3-9-24-15-11-14(12-15)19(23,18(25)26)7-1-2-8-20(27)28/h5-6,10,14-15,24,27-28H,1-4,7-9,11-12,23H2,(H,25,26)
InChIKeyKHFQMAYXXSXMGG-UHFFFAOYSA-N
XLogP1.69
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.69
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-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid (CID 71553743) is 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CC(NCCCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid?
The InChIKey is KHFQMAYXXSXMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF2N2O4/c21-16-6-5-13(10-17(16)22)4-3-9-24-15-11-14(12-15)19(23,18(25)26)7-1-2-8-20(27)28/h5-6,10,14-15,24,27-28H,1-4,7-9,11-12,23H2,(H,25,26).
What are the key properties of 2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid?
2-amino-6-borono-2-[3-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid has a molecular weight of 398.26 g/mol, XLogP of 1.69, 12 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-[3-(3,4-difluorophenyl)propylamino]cyclobutyl]hexanoic acid is sourced from PubChem (CID 71553743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).