2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid

C21H29BN2O5 — CID 66833318

IUPAC2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CNC(c1ccccc1)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H29BN2O5/c23-21(20(26)27,13-7-8-14-22(28)29)15-24-18(16-9-3-1-4-10-16)19(25)17-11-5-2-6-12-17/h1-6,9-12,18-19,24-25,28-29H,7-8,13-15,23H2,(H,26,27)
InChIKeyNFRVDVCIAHFLRG-UHFFFAOYSA-N
MW400.28 g/mol
LogP1.48
Rot. Bonds12

About 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid

2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid (PubChem CID 66833318) has the molecular formula C21H29BN2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
PubChem CID66833318
Molecular FormulaC21H29BN2O5
Molecular Weight400.28 g/mol
Exact Mass400.22
IUPAC Name2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CNC(c1ccccc1)C(O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H29BN2O5/c23-21(20(26)27,13-7-8-14-22(28)29)15-24-18(16-9-3-1-4-10-16)19(25)17-11-5-2-6-12-17/h1-6,9-12,18-19,24-25,28-29H,7-8,13-15,23H2,(H,26,27)
InChIKeyNFRVDVCIAHFLRG-UHFFFAOYSA-N
XLogP1.48
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 51.48
H-Bond Donors ≤ 56
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-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
CID 145219561
[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
CID 159962758
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 14093660
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
2-amino-2-(3-amino-3-oxopropyl)-6-boronohexanoic acid
CID 162251924
sodium;hydride;2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]acetic acid
CID 173391415
2-amino-6-borono-2-[2-[2-hydroxyethyl(2-phenylethyl)amino]ethyl]hexanoic acid;dihydrochloride
CID 174680255
2-amino-6-borono-2-(cyanomethyl)hexanoic acid
CID 46849550
(2R)-2-amino-6-borono-2-prop-2-enylhexanoic acid
CID 54588730
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid (CID 66833318) is 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid is NC(CCCCB(O)O)(CNC(c1ccccc1)C(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid?
The InChIKey is NFRVDVCIAHFLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O5/c23-21(20(26)27,13-7-8-14-22(28)29)15-24-18(16-9-3-1-4-10-16)19(25)17-11-5-2-6-12-17/h1-6,9-12,18-19,24-25,28-29H,7-8,13-15,23H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid?
2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid has a molecular weight of 400.28 g/mol, XLogP of 1.48, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid is sourced from PubChem (CID 66833318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).