2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid

C17H29BN2O4 — CID 57415601

IUPAC2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H29BN2O4/c19-17(16(21)22,10-4-5-12-18(23)24)11-6-13-20-14-9-15-7-2-1-3-8-15/h1-3,7-8,20,23-24H,4-6,9-14,19H2,(H,21,22)
InChIKeyHOLSSIRGZOSRNR-UHFFFAOYSA-N
MW336.24 g/mol
LogP1.02
Rot. Bonds13

About 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid

2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid (PubChem CID 57415601) has the molecular formula C17H29BN2O4 and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid
PubChem CID57415601
Molecular FormulaC17H29BN2O4
Molecular Weight336.24 g/mol
Exact Mass336.22
IUPAC Name2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O
InChIInChI=1S/C17H29BN2O4/c19-17(16(21)22,10-4-5-12-18(23)24)11-6-13-20-14-9-15-7-2-1-3-8-15/h1-3,7-8,20,23-24H,4-6,9-14,19H2,(H,21,22)
InChIKeyHOLSSIRGZOSRNR-UHFFFAOYSA-N
XLogP1.02
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 51.02
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-phenylethylamino)propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid (CID 57415601) is 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid is NC(CCCCB(O)O)(CCCNCCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid?
The InChIKey is HOLSSIRGZOSRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O4/c19-17(16(21)22,10-4-5-12-18(23)24)11-6-13-20-14-9-15-7-2-1-3-8-15/h1-3,7-8,20,23-24H,4-6,9-14,19H2,(H,21,22).
What are the key properties of 2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid?
2-amino-6-borono-2-[3-(2-phenylethylamino)propyl]hexanoic acid has a molecular weight of 336.24 g/mol, XLogP of 1.02, 13 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-phenylethylamino)propyl]hexanoic acid is sourced from PubChem (CID 57415601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).