4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid

C17H21NO2S — CID 119135028

IUPAC4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid
SMILESCC(c1cccs1)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-14(16-9-6-12-21-16)18(11-5-10-17(19)20)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,19,20)
InChIKeyXCUBGFDBHZXOFM-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.18
Rot. Bonds8

About 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid

4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid (PubChem CID 119135028) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid
PubChem CID119135028
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid
SMILESCC(c1cccs1)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c1-14(16-9-6-12-21-16)18(11-5-10-17(19)20)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,19,20)
InChIKeyXCUBGFDBHZXOFM-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl(1-thiophen-2-ylethyl)amino]acetic acid
CID 65065392
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
N'-benzyl-N'-(2-methyl-1-thiophen-2-ylpropyl)propane-1,3-diamine
CID 107364937
4-[methyl-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]butanoic acid
CID 55005745
4-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 54981184
4-[methyl(1-thiophen-2-ylethyl)amino]pentanoic acid
CID 62214541
1-[methyl(1-thiophen-2-ylethyl)amino]-3-phenylpropan-2-one
CID 62051873
N-methyl-N-(2-phenylethyl)-1-thiophen-2-ylethanamine
CID 78827605
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 42867669

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The IUPAC name of 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid (CID 119135028) is 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The canonical SMILES for 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid is CC(c1cccs1)N(CCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid?
The InChIKey is XCUBGFDBHZXOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-14(16-9-6-12-21-16)18(11-5-10-17(19)20)13-15-7-3-2-4-8-15/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,19,20).
What are the key properties of 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid?
4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid has a molecular weight of 303.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(1-thiophen-2-ylethyl)amino]butanoic acid is sourced from PubChem (CID 119135028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).