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

C12H17NO3S — CID 80526098

IUPAC4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)CCC(=O)O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,9-4-3-7-17-9)8-13-10(14)5-6-11(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWVPGHHAGAULOJL-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.01
Rot. Bonds6

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

4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid (PubChem CID 80526098) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
PubChem CID80526098
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)CCC(=O)O)c1cccs1
InChIInChI=1S/C12H17NO3S/c1-12(2,9-4-3-7-17-9)8-13-10(14)5-6-11(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWVPGHHAGAULOJL-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3-Methylthiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 2811524
5-Oxo-1-[2-(2-thienyl)ethyl]pyrrolidine-3-carboxylic acid
CID 2742115
3,3-dimethyl-N-(2-thiophen-2-yl-ethyl)-butyramide
CID 45793475
N-(3-hydroxy-4,4-dimethylpentyl)-2-(thiophen-2-yl)acetamide
CID 71787573
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-2-thiophen-2-ylacetamide
CID 95984593
3,3,3-Trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid
CID 103257608
3-Fluoro-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119258376
4,4,4-Trifluoro-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 121878345
3-Fluoro-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 121945614
4,4-Difluoro-2-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 121956059
Ethyl 4-oxo-4-((1-(thiophen-2-yl)propan-2-yl)amino)butanoate
CID 45554924
2,2-dimethyl-N-[4-oxo-4-(2-thiophen-2-ylethylamino)butyl]propanamide
CID 51075578

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid (CID 80526098) is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid is CC(C)(CNC(=O)CCC(=O)O)c1cccs1.
What is the InChIKey of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is WVPGHHAGAULOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2,9-4-3-7-17-9)8-13-10(14)5-6-11(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid?
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 80526098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).