2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

C20H32BF2N3O4 — CID 57414472

IUPAC2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C20H32BF2N3O4/c22-17-5-4-16(18(23)14-17)15-26-12-10-25(11-13-26)9-3-7-20(24,19(27)28)6-1-2-8-21(29)30/h4-5,14,29-30H,1-3,6-13,15,24H2,(H,27,28)
InChIKeyPLOVUSDCMRIODX-UHFFFAOYSA-N
MW427.30 g/mol
LogP1.29
Rot. Bonds12

About 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (PubChem CID 57414472) has the molecular formula C20H32BF2N3O4 and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
PubChem CID57414472
Molecular FormulaC20H32BF2N3O4
Molecular Weight427.30 g/mol
Exact Mass427.25
IUPAC Name2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C20H32BF2N3O4/c22-17-5-4-16(18(23)14-17)15-26-12-10-25(11-13-26)9-3-7-20(24,19(27)28)6-1-2-8-21(29)30/h4-5,14,29-30H,1-3,6-13,15,24H2,(H,27,28)
InChIKeyPLOVUSDCMRIODX-UHFFFAOYSA-N
XLogP1.29
TPSA110.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.29
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'}

Analyze 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid (CID 57414472) is 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCN(Cc2ccc(F)cc2F)CC1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
The InChIKey is PLOVUSDCMRIODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BF2N3O4/c22-17-5-4-16(18(23)14-17)15-26-12-10-25(11-13-26)9-3-7-20(24,19(27)28)6-1-2-8-21(29)30/h4-5,14,29-30H,1-3,6-13,15,24H2,(H,27,28).
What are the key properties of 2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid has a molecular weight of 427.30 g/mol, XLogP of 1.29, 12 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-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57414472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).