3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid

C16H21NO2S — CID 63737051

IUPAC3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-16(2,3)17(9-8-15(18)19)10-12-11-20-14-7-5-4-6-13(12)14/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyTUSVAXRBUQHLDI-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.98
Rot. Bonds5

About 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid

3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid (PubChem CID 63737051) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
PubChem CID63737051
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)Cc1csc2ccccc12
InChIInChI=1S/C16H21NO2S/c1-16(2,3)17(9-8-15(18)19)10-12-11-20-14-7-5-4-6-13(12)14/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyTUSVAXRBUQHLDI-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
CID 65058425
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
CID 68983618
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116847650

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid?
The IUPAC name of 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid (CID 63737051) is 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid?
The canonical SMILES for 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)Cc1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid?
The InChIKey is TUSVAXRBUQHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,3)17(9-8-15(18)19)10-12-11-20-14-7-5-4-6-13(12)14/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid?
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid has a molecular weight of 291.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid is sourced from PubChem (CID 63737051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).