2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid

C16H27BN2O5 — CID 145219561

IUPAC2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCNCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H27BN2O5/c18-16(15(21)22,8-4-5-10-17(23)24)9-11-19-12-14(20)13-6-2-1-3-7-13/h1-3,6-7,14,19-20,23-24H,4-5,8-12,18H2,(H,21,22)
InChIKeyHCQZKMALHJWBLO-UHFFFAOYSA-N
MW338.21 g/mol
LogP0.12
Rot. Bonds12

About 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid

2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid (PubChem CID 145219561) has the molecular formula C16H27BN2O5 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
PubChem CID145219561
Molecular FormulaC16H27BN2O5
Molecular Weight338.21 g/mol
Exact Mass338.20
IUPAC Name2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCNCC(O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H27BN2O5/c18-16(15(21)22,8-4-5-10-17(23)24)9-11-19-12-14(20)13-6-2-1-3-7-13/h1-3,6-7,14,19-20,23-24H,4-5,8-12,18H2,(H,21,22)
InChIKeyHCQZKMALHJWBLO-UHFFFAOYSA-N
XLogP0.12
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 50.12
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'}

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Related Compounds

2-amino-6-borono-2-[[(2-hydroxy-1,2-diphenylethyl)amino]methyl]hexanoic acid
CID 66833318
2-amino-6-borono-2-[2-(sulfinamoylamino)ethyl]hexanoic acid
CID 145113733
2-amino-6-borono-2-[2-(tert-butylamino)ethyl]hexanoic acid
CID 87173202
2-amino-6-borono-2-(3-hydroxypropyl)hexanoic acid;hydrochloride
CID 87173227
1-phenyl-2-(3,3,3-trifluoropropylamino)ethanol
CID 60689484
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
[(3R)-3-hydroxy-3-phenylpropyl]boronic acid
CID 55255593
4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
CID 23352610

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid (CID 145219561) is 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid is NC(CCCCB(O)O)(CCNCC(O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid?
The InChIKey is HCQZKMALHJWBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O5/c18-16(15(21)22,8-4-5-10-17(23)24)9-11-19-12-14(20)13-6-2-1-3-7-13/h1-3,6-7,14,19-20,23-24H,4-5,8-12,18H2,(H,21,22).
What are the key properties of 2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid has a molecular weight of 338.21 g/mol, XLogP of 0.12, 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-[(2-hydroxy-2-phenylethyl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 145219561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).