[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid

C10H14BNO3S — CID 155517666

IUPAC[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
SMILESO=C(CS)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C10H14BNO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,14-16H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKeyTVNFGLNUEGQYOF-VIFPVBQESA-N
MW239.11 g/mol
LogP-0.34
Rot. Bonds5

About [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid

[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid (PubChem CID 155517666) has the molecular formula C10H14BNO3S and a molecular weight of 239.11 g/mol. Its IUPAC name is [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
PubChem CID155517666
Molecular FormulaC10H14BNO3S
Molecular Weight239.11 g/mol
Exact Mass239.08
IUPAC Name[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
SMILESO=C(CS)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C10H14BNO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,14-16H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKeyTVNFGLNUEGQYOF-VIFPVBQESA-N
XLogP-0.34
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
2-[(2S)-2-borono-2-[(2-phenylacetyl)amino]ethyl]-4H-imidazole-4-carboxylic acid
CID 72548423
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid (CID 155517666) is [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid is O=C(CS)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid?
The InChIKey is TVNFGLNUEGQYOF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14BNO3S/c13-10(7-16)12-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9,14-16H,6-7H2,(H,12,13)/t9-/m0/s1.
What are the key properties of [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid?
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid has a molecular weight of 239.11 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 155517666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).