3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid

C15H23NO4S — CID 119208280

IUPAC3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1sccc1C
InChIInChI=1S/C15H23NO4S/c1-4-20-8-5-7-16(10-12(3)15(18)19)14(17)13-11(2)6-9-21-13/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,18,19)
InChIKeyNAZJDPJLDRMKAI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.65
Rot. Bonds9

About 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119208280) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119208280
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1sccc1C
InChIInChI=1S/C15H23NO4S/c1-4-20-8-5-7-16(10-12(3)15(18)19)14(17)13-11(2)6-9-21-13/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,18,19)
InChIKeyNAZJDPJLDRMKAI-UHFFFAOYSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[3-ethoxypropyl-(2-thiophen-2-ylacetyl)amino]-2-methylpropanoic acid
CID 119208406
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208559
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl-(2-methoxyacetyl)amino]-2-methylpropanoic acid
CID 82325749
3-[(4,5-dimethyl-1H-indole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208400
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[3-ethoxypropyl-[1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 119208566
3-[3-ethoxypropyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 120520336

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid (CID 119208280) is 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1sccc1C.
What is the InChIKey of 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is NAZJDPJLDRMKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-20-8-5-7-16(10-12(3)15(18)19)14(17)13-11(2)6-9-21-13/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).