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

C14H21NO3S — CID 80526061

IUPAC2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-13(2,12(17)18)8-11(16)15-9-14(3,4)10-6-5-7-19-10/h5-7H,8-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQMGBXHZGJOOGBA-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.64
Rot. Bonds6

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

2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid (PubChem CID 80526061) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
PubChem CID80526061
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H21NO3S/c1-13(2,12(17)18)8-11(16)15-9-14(3,4)10-6-5-7-19-10/h5-7H,8-9H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyQMGBXHZGJOOGBA-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid (CID 80526061) is 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid is CC(C)(CC(=O)NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is QMGBXHZGJOOGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-13(2,12(17)18)8-11(16)15-9-14(3,4)10-6-5-7-19-10/h5-7H,8-9H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 80526061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).