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

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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).