[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid

C10H16BNO4S — CID 99866218

IUPAC[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)c1ccc(B(O)O)s1
InChIInChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)8(12)6-4-5-7(17-6)11(14)15/h4-5,8,14-15H,12H2,1-3H3/t8-/m0/s1
InChIKeyLOCLMYFLJSVJJE-QMMMGPOBSA-N
MW257.12 g/mol
LogP-0.23
Rot. Bonds3

About [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid

[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid (PubChem CID 99866218) has the molecular formula C10H16BNO4S and a molecular weight of 257.12 g/mol. Its IUPAC name is [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid
PubChem CID99866218
Molecular FormulaC10H16BNO4S
Molecular Weight257.12 g/mol
Exact Mass257.09
IUPAC Name[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)c1ccc(B(O)O)s1
InChIInChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)8(12)6-4-5-7(17-6)11(14)15/h4-5,8,14-15H,12H2,1-3H3/t8-/m0/s1
InChIKeyLOCLMYFLJSVJJE-QMMMGPOBSA-N
XLogP-0.23
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid with MolForge

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Related Compounds

tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
CID 174697637
CID 174697637
[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
CID 67513443
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
2-amino-5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 68729485
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
tert-butyl 2-amino-2-[3-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 91229930

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid (CID 99866218) is [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid is CC(C)(C)OC(=O)[C@@H](N)c1ccc(B(O)O)s1.
What is the InChIKey of [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid?
The InChIKey is LOCLMYFLJSVJJE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16BNO4S/c1-10(2,3)16-9(13)8(12)6-4-5-7(17-6)11(14)15/h4-5,8,14-15H,12H2,1-3H3/t8-/m0/s1.
What are the key properties of [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid?
[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid has a molecular weight of 257.12 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 99866218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).