4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid

C13H15NO2S — CID 114911228

IUPAC4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
SMILESCC(CN)(CC(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-13(8-14,7-12(15)16)11-6-9-4-2-3-5-10(9)17-11/h2-6H,7-8,14H2,1H3,(H,15,16)
InChIKeyDDRSNESWNKSLAO-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid

4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid (PubChem CID 114911228) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
PubChem CID114911228
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
SMILESCC(CN)(CC(=O)O)c1cc2ccccc2s1
InChIInChI=1S/C13H15NO2S/c1-13(8-14,7-12(15)16)11-6-9-4-2-3-5-10(9)17-11/h2-6H,7-8,14H2,1H3,(H,15,16)
InChIKeyDDRSNESWNKSLAO-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropanoic acid
CID 901528
2-(1-benzothiophen-2-yl)-2,2-difluoroethanamine
CID 114911441
methyl 2-amino-2-(1-benzothiophen-2-yl)propanoate;hydrochloride
CID 66813077
1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]acetamide
CID 99979783
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
2-(1-benzothiophen-2-yl)-4-phenylbutan-2-ol
CID 114910872
2-(1-benzothiophen-2-yl)-3-ethylpentan-2-ol
CID 114910806
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 99980805
2-(2,3-dimethylbutan-2-yl)-1-benzothiophene
CID 23150201
2-(1-benzothiophen-2-yl)but-3-yn-2-ol
CID 114910879
sodium;2-(1-benzothiophen-2-ylamino)acetic acid;hydride
CID 173419506

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid (CID 114911228) is 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid is CC(CN)(CC(=O)O)c1cc2ccccc2s1.
What is the InChIKey of 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid?
The InChIKey is DDRSNESWNKSLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(8-14,7-12(15)16)11-6-9-4-2-3-5-10(9)17-11/h2-6H,7-8,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid?
4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid has a molecular weight of 249.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 114911228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).