[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid

C15H18BN3O3 — CID 169082285

IUPAC[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCc1ccccn1
InChIInChI=1S/C15H18BN3O3/c17-14(9-11-4-6-12(7-5-11)16(21)22)15(20)19-10-13-3-1-2-8-18-13/h1-8,14,21-22H,9-10,17H2,(H,19,20)/t14-/m0/s1
InChIKeyOJYQUWBAUDKCML-AWEZNQCLSA-N
MW299.14 g/mol
LogP-1.05
Rot. Bonds6

About [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid

[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid (PubChem CID 169082285) has the molecular formula C15H18BN3O3 and a molecular weight of 299.14 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid
PubChem CID169082285
Molecular FormulaC15H18BN3O3
Molecular Weight299.14 g/mol
Exact Mass299.14
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid
SMILESN[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCc1ccccn1
InChIInChI=1S/C15H18BN3O3/c17-14(9-11-4-6-12(7-5-11)16(21)22)15(20)19-10-13-3-1-2-8-18-13/h1-8,14,21-22H,9-10,17H2,(H,19,20)/t14-/m0/s1
InChIKeyOJYQUWBAUDKCML-AWEZNQCLSA-N
XLogP-1.05
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid?
The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid (CID 169082285) is [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid is N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCc1ccccn1.
What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid?
The InChIKey is OJYQUWBAUDKCML-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18BN3O3/c17-14(9-11-4-6-12(7-5-11)16(21)22)15(20)19-10-13-3-1-2-8-18-13/h1-8,14,21-22H,9-10,17H2,(H,19,20)/t14-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid?
[4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid has a molecular weight of 299.14 g/mol, XLogP of -1.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-oxo-3-(pyridin-2-ylmethylamino)propyl]phenyl]boronic acid is sourced from PubChem (CID 169082285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).