3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid

C15H23NO4S — CID 119208406

IUPAC3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO4S/c1-3-20-8-5-7-16(11-12(2)15(18)19)14(17)10-13-6-4-9-21-13/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyVKCLUQSGOQZZIO-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.27
Rot. Bonds10

About 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid (PubChem CID 119208406) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
PubChem CID119208406
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C15H23NO4S/c1-3-20-8-5-7-16(11-12(2)15(18)19)14(17)10-13-6-4-9-21-13/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyVKCLUQSGOQZZIO-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-[2-(1,2-oxazol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119208391
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 82325749
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 5193233
N,N-bis(2-hydroxypropyl)-2-thiophen-2-ylacetamide
CID 112509111
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid (CID 119208406) is 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)Cc1cccs1.
What is the InChIKey of 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid?
The InChIKey is VKCLUQSGOQZZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-20-8-5-7-16(11-12(2)15(18)19)14(17)10-13-6-4-9-21-13/h4,6,9,12H,3,5,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).