2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid

C12H19NO2S — CID 79268430

IUPAC2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid
SMILESCC(c1ccsc1)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-9(10-5-6-16-8-10)13(7-11(14)15)12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyGESTUYKNXYHOMB-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.99
Rot. Bonds4

About 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid

2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid (PubChem CID 79268430) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid
PubChem CID79268430
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid
SMILESCC(c1ccsc1)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-9(10-5-6-16-8-10)13(7-11(14)15)12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,15)
InChIKeyGESTUYKNXYHOMB-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
CID 65061477
2-[ethyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 65062970
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-[tert-butyl(1-naphthalen-2-ylethyl)amino]acetic acid
CID 79263498
3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
CID 65059376
2-[tert-butyl-[1-(2,4,6-trimethylphenyl)ethyl]amino]acetic acid
CID 79268794
2-[tert-butyl(1-pyridin-2-ylethyl)amino]acetic acid
CID 79268256
2-[tert-butyl-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]amino]acetic acid
CID 79268255
2-[tert-butyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]acetic acid
CID 115496222
2-thiophen-3-ylpropanoic acid;hydrochloride
CID 67842901
2-sulfanyl-3-thiophen-3-ylbutanoic acid
CID 174552094
2-[tert-butyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79257193

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid (CID 79268430) is 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid is CC(c1ccsc1)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid?
The InChIKey is GESTUYKNXYHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(10-5-6-16-8-10)13(7-11(14)15)12(2,3)4/h5-6,8-9H,7H2,1-4H3,(H,14,15).
What are the key properties of 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid?
2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid has a molecular weight of 241.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid is sourced from PubChem (CID 79268430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).