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

C15H21NO4S — CID 95507547

IUPAC3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-5-8-16(9-7-12(17)18)14-13(15(19)20-6-2)10(3)11(4)21-14/h5H,1,6-9H2,2-4H3,(H,17,18)
InChIKeyUGQJFNBFHVAXPQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.01
Rot. Bonds8

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

3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid (PubChem CID 95507547) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
PubChem CID95507547
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-5-8-16(9-7-12(17)18)14-13(15(19)20-6-2)10(3)11(4)21-14/h5H,1,6-9H2,2-4H3,(H,17,18)
InChIKeyUGQJFNBFHVAXPQ-UHFFFAOYSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid (CID 95507547) is 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)c1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid?
The InChIKey is UGQJFNBFHVAXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-8-16(9-7-12(17)18)14-13(15(19)20-6-2)10(3)11(4)21-14/h5H,1,6-9H2,2-4H3,(H,17,18).
What are the key properties of 3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid?
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)-prop-2-enylamino]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 3.01, 8 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)-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 95507547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).