[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid

C14H18BNO4S — CID 138455174

IUPAC[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyRHFFZKGRUWBIGC-NOZJJQNGSA-N
MW307.18 g/mol
LogP1.04
Rot. Bonds6

About [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid

[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid (PubChem CID 138455174) has the molecular formula C14H18BNO4S and a molecular weight of 307.18 g/mol. Its IUPAC name is [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid
PubChem CID138455174
Molecular FormulaC14H18BNO4S
Molecular Weight307.18 g/mol
Exact Mass307.10
IUPAC Name[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
InChIKeyRHFFZKGRUWBIGC-NOZJJQNGSA-N
XLogP1.04
TPSA82.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid (CID 138455174) is [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid is C[C@H](CS)C(=O)N[C@H](Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid?
The InChIKey is RHFFZKGRUWBIGC-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1.
What are the key properties of [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid?
[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid has a molecular weight of 307.18 g/mol, XLogP of 1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 138455174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).