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

C21H28BNO5 — CID 46850231

IUPAC2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCOc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C21H28BNO5/c23-21(20(24)25,12-4-5-14-22(26)27)13-7-15-28-19-11-6-10-18(16-19)17-8-2-1-3-9-17/h1-3,6,8-11,16,26-27H,4-5,7,12-15,23H2,(H,24,25)
InChIKeyRVRRTMKBDMXTKM-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.94
Rot. Bonds12

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

2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid (PubChem CID 46850231) has the molecular formula C21H28BNO5 and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
PubChem CID46850231
Molecular FormulaC21H28BNO5
Molecular Weight385.27 g/mol
Exact Mass385.21
IUPAC Name2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCOc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C21H28BNO5/c23-21(20(24)25,12-4-5-14-22(26)27)13-7-15-28-19-11-6-10-18(16-19)17-8-2-1-3-9-17/h1-3,6,8-11,16,26-27H,4-5,7,12-15,23H2,(H,24,25)
InChIKeyRVRRTMKBDMXTKM-UHFFFAOYSA-N
XLogP2.94
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.94
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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Related Compounds

2-amino-6-borono-2-[2-(3-nitrophenoxy)ethyl]hexanoic acid
CID 46849887
2-amino-6-borono-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]hexanoic acid;hydrochloride
CID 66832770
3,5-bis[3-(3-phenylphenoxy)propoxy]benzoic acid
CID 18951535
2-amino-2-ethyl-5-(3-methylsulfonylphenoxy)pentanoic acid
CID 106807028
6-(3-phenylphenoxy)hexan-1-ol
CID 15006942
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
CID 174680255
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-(2-iminoboranyloxyethyl)hexanoic acid;hydrochloride
CID 157468812
2-amino-6-borono-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]hexanoic acid
CID 174692427
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid (CID 46850231) is 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid is NC(CCCCB(O)O)(CCCOc1cccc(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid?
The InChIKey is RVRRTMKBDMXTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO5/c23-21(20(24)25,12-4-5-14-22(26)27)13-7-15-28-19-11-6-10-18(16-19)17-8-2-1-3-9-17/h1-3,6,8-11,16,26-27H,4-5,7,12-15,23H2,(H,24,25).
What are the key properties of 2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid?
2-amino-6-borono-2-[3-(3-phenylphenoxy)propyl]hexanoic acid has a molecular weight of 385.27 g/mol, XLogP of 2.94, 12 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-[3-(3-phenylphenoxy)propyl]hexanoic acid is sourced from PubChem (CID 46850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).