3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid

C12H19NO2S — CID 63774209

IUPAC3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(CCc1cccs1)CC(C)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-13(9-10(2)12(14)15)7-6-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,15)
InChIKeyYAOSMLDFTMZHBP-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds7

About 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid

3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid (PubChem CID 63774209) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid
PubChem CID63774209
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(CCc1cccs1)CC(C)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-13(9-10(2)12(14)15)7-6-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,15)
InChIKeyYAOSMLDFTMZHBP-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl(2-thiophen-2-ylethyl)amino]acetic acid
CID 63775158
3-[ethyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 62852990
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
3-[ethyl-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 79488513
3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62852847
N'-ethyl-N-propan-2-yl-N'-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 63774752
2-[ethyl(2-thiophen-2-ylethyl)amino]ethanethioamide
CID 63775676
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487976
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid (CID 63774209) is 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid is CCN(CCc1cccs1)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid?
The InChIKey is YAOSMLDFTMZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-13(9-10(2)12(14)15)7-6-11-5-4-8-16-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid?
3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-thiophen-2-ylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 63774209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).