3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

C14H23NO2S — CID 115220479

IUPAC3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H23NO2S/c1-13(2,8-12(16)17)9-15-10-14(3,4)11-6-5-7-18-11/h5-7,15H,8-10H2,1-4H3,(H,16,17)
InChIKeyAGBYQHZFKZMLIL-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.12
Rot. Bonds7

About 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid

3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (PubChem CID 115220479) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
PubChem CID115220479
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
SMILESCC(C)(CNCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H23NO2S/c1-13(2,8-12(16)17)9-15-10-14(3,4)11-6-5-7-18-11/h5-7,15H,8-10H2,1-4H3,(H,16,17)
InChIKeyAGBYQHZFKZMLIL-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897
N-tert-butyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80527486
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-propan-2-ylpropanamide
CID 80526828
N-cyclopropyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]acetamide
CID 80526744
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 80526378
2-(2-hydroxyphenyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 78963260

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid (CID 115220479) is 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is CC(C)(CNCC(C)(C)c1cccs1)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
The InChIKey is AGBYQHZFKZMLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-13(2,8-12(16)17)9-15-10-14(3,4)11-6-5-7-18-11/h5-7,15H,8-10H2,1-4H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid?
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid has a molecular weight of 269.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid is sourced from PubChem (CID 115220479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).