2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid

C13H19NO3S — CID 119249396

IUPAC2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-12(2,11(16)17)8-14-10(15)13(3,4)9-6-5-7-18-9/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyZEPDQBAKFZUVTL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.25
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid

2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid (PubChem CID 119249396) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
PubChem CID119249396
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)C(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-12(2,11(16)17)8-14-10(15)13(3,4)9-6-5-7-18-9/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyZEPDQBAKFZUVTL-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2-phenylpropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111825074
N-(2-ethyl-2-hydroxybutyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111485911
N-(2-amino-2-ethylbutyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 119642853
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 71972444
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]pentanoic acid
CID 119234391
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid
CID 119227273
N-(3-methoxypropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 110698390
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
3-[(2-amino-2-thiophen-2-ylacetyl)amino]-2,2-dimethylpropanoic acid
CID 113308017
4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid (CID 119249396) is 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid is CC(C)(CNC(=O)C(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid?
The InChIKey is ZEPDQBAKFZUVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12(2,11(16)17)8-14-10(15)13(3,4)9-6-5-7-18-9/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 119249396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).