4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid

C12H17NO3S — CID 70083216

IUPAC4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)NC(=O)CC(C(=O)O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)13-10(14)7-8(11(15)16)9-5-4-6-17-9/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGQOBNZBUGXBIOA-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.22
Rot. Bonds4

About 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid

4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid (PubChem CID 70083216) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
PubChem CID70083216
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
SMILESCC(C)(C)NC(=O)CC(C(=O)O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,3)13-10(14)7-8(11(15)16)9-5-4-6-17-9/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGQOBNZBUGXBIOA-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-(dithiophen-2-ylmethylamino)acetamide
CID 115356281
N-tert-butyl-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]acetamide
CID 113293230
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
N-tert-butyl-3-(1-thiophen-2-ylethylamino)propanamide
CID 112688583
N-[3-(tert-butylamino)-3-oxo-1-thiophen-2-ylpropyl]thiadiazole-4-carboxamide
CID 22298615
N-tert-butyl-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetamide
CID 113220254
4-oxo-4-piperidin-1-yl-2-thiophen-2-ylbutanoic acid
CID 82134004
3-tert-butyl-1-(2-hydroxy-2-thiophen-2-ylethyl)-1-methylurea
CID 110663757
3-acetyloxy-2-thiophen-2-ylpropanoic acid
CID 91051599
N-(2-methylbutan-2-yl)-2-[[(1S)-1-thiophen-2-ylethyl]amino]acetamide
CID 81409137
N-[2-(tert-butylamino)-2-oxoethyl]-3-(carbamoylamino)-N-methyl-3-thiophen-2-ylpropanamide
CID 86915677
2-(tert-butylamino)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 81408985

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid (CID 70083216) is 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid is CC(C)(C)NC(=O)CC(C(=O)O)c1cccs1.
What is the InChIKey of 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid?
The InChIKey is GQOBNZBUGXBIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,3)13-10(14)7-8(11(15)16)9-5-4-6-17-9/h4-6,8H,7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid?
4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 70083216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).