2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid

C12H19NO2S — CID 65061477

IUPAC2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccsc1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-5-13(12(3,4)11(14)15)9(2)10-6-7-16-8-10/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyPKYCEXHVBULCIM-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.99
Rot. Bonds5

About 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid

2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid (PubChem CID 65061477) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
PubChem CID65061477
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)c1ccsc1)C(C)(C)C(=O)O
InChIInChI=1S/C12H19NO2S/c1-5-13(12(3,4)11(14)15)9(2)10-6-7-16-8-10/h6-9H,5H2,1-4H3,(H,14,15)
InChIKeyPKYCEXHVBULCIM-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 79268430
2-[1-(3,4-dimethylphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062015
2-[ethyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 65062970
2-[ethyl(4-phenylbutan-2-yl)amino]-2-methylpropanoic acid
CID 65061373
2-[ethyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]-2-methylpropanoic acid
CID 106758947
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-[1-(4-bromo-2-chlorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 82781208
2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
CID 65059376
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
2,4-di(thiophen-3-yl)pentan-3-one
CID 67673002
2-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)pentanoic acid
CID 62843561

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid (CID 65061477) is 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid is CCN(C(C)c1ccsc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid?
The InChIKey is PKYCEXHVBULCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-13(12(3,4)11(14)15)9(2)10-6-7-16-8-10/h6-9H,5H2,1-4H3,(H,14,15).
What are the key properties of 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid?
2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65061477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).