3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid

C11H16N2O3S — CID 62230106

IUPAC3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid
SMILESCN(C)C(CNC(=O)CC(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-13(2)8(9-4-3-5-17-9)7-12-10(14)6-11(15)16/h3-5,8H,6-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLQZHADNGGBLLDG-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.94
Rot. Bonds6

About 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid

3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid (PubChem CID 62230106) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid
PubChem CID62230106
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid
SMILESCN(C)C(CNC(=O)CC(=O)O)c1cccs1
InChIInChI=1S/C11H16N2O3S/c1-13(2)8(9-4-3-5-17-9)7-12-10(14)6-11(15)16/h3-5,8H,6-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyLQZHADNGGBLLDG-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]butanamide
CID 51072640
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 51710563
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-hydroxypentanamide
CID 79200485
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 4807612
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-phenylbutanamide
CID 43006702
2-(tert-butylamino)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 47839911
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(4-fluorophenyl)acetamide
CID 30834307
2-(4-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 30834281
N-[3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropyl]benzamide
CID 18161704
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(2-methoxyethoxy)acetamide
CID 103606863
2-amino-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 61266045
2-cyclohexyl-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]acetamide
CID 46522897

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid (CID 62230106) is 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid is CN(C)C(CNC(=O)CC(=O)O)c1cccs1.
What is the InChIKey of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid?
The InChIKey is LQZHADNGGBLLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-13(2)8(9-4-3-5-17-9)7-12-10(14)6-11(15)16/h3-5,8H,6-7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid?
3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).