3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid

C14H21NO4S — CID 82310054

IUPAC3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid
SMILESCCOC(=O)c1c(N(CC)CCC(=O)O)sc(C)c1C
InChIInChI=1S/C14H21NO4S/c1-5-15(8-7-11(16)17)13-12(14(18)19-6-2)9(3)10(4)20-13/h5-8H2,1-4H3,(H,16,17)
InChIKeyWONKUASTJRHXOD-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.84
Rot. Bonds7

About 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid

3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid (PubChem CID 82310054) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid
PubChem CID82310054
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid
SMILESCCOC(=O)c1c(N(CC)CCC(=O)O)sc(C)c1C
InChIInChI=1S/C14H21NO4S/c1-5-15(8-7-11(16)17)13-12(14(18)19-6-2)9(3)10(4)20-13/h5-8H2,1-4H3,(H,16,17)
InChIKeyWONKUASTJRHXOD-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
CID 95507547
3-[carboxymethyl-(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]propanoic acid
CID 95507337
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)-pentylamino]propanoic acid
CID 82309915
3-[2-carboxyethyl-(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]propanoic acid
CID 82310273
ethyl 3-amino-4-carbamoyl-5-[ethyl(propyl)amino]thiophene-2-carboxylate
CID 103421055
ethyl 5-acetyl-4-amino-2-[ethyl(propyl)amino]thiophene-3-carboxylate
CID 103421006
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-methylamino]propanoic acid
CID 82310148
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183
ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 3-amino-5-(diethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103419240
3-[butyl-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]propanoic acid
CID 82309886

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid (CID 82310054) is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid is CCOC(=O)c1c(N(CC)CCC(=O)O)sc(C)c1C.
What is the InChIKey of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid?
The InChIKey is WONKUASTJRHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-15(8-7-11(16)17)13-12(14(18)19-6-2)9(3)10(4)20-13/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid?
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-ethylamino]propanoic acid is sourced from PubChem (CID 82310054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).