[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid

C13H14BNO3S — CID 5289378

IUPAC[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid
SMILESO=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1
InChIInChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKeyLGJCDEZMANATFA-ZDUSSCGKSA-N
MW275.14 g/mol
LogP1.16
Rot. Bonds5

About [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid

[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid (PubChem CID 5289378) has the molecular formula C13H14BNO3S and a molecular weight of 275.14 g/mol. Its IUPAC name is [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid.

Molecular Properties

Compound Name[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid
PubChem CID5289378
Molecular FormulaC13H14BNO3S
Molecular Weight275.14 g/mol
Exact Mass275.08
IUPAC Name[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid
SMILESO=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1
InChIInChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1
InChIKeyLGJCDEZMANATFA-ZDUSSCGKSA-N
XLogP1.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid?
The IUPAC name of [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid (CID 5289378) is [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid.
What is the SMILES notation for [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid?
The canonical SMILES for [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid is O=C(Cc1cccs1)N[C@H](B(O)O)c1ccccc1.
What is the InChIKey of [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid?
The InChIKey is LGJCDEZMANATFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1.
What are the key properties of [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid?
[(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid has a molecular weight of 275.14 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-phenyl-[(2-thiophen-2-ylacetyl)amino]methyl]boronic acid is sourced from PubChem (CID 5289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).