4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid

C15H21NO4S — CID 119347007

IUPAC4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)CCC(=O)N(C)CCCC(=O)O)c(C)s1
InChIInChI=1S/C15H21NO4S/c1-10-9-12(11(2)21-10)13(17)6-7-14(18)16(3)8-4-5-15(19)20/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyIRPXDBVWDZQLBI-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.65
Rot. Bonds8

About 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid

4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid (PubChem CID 119347007) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid
PubChem CID119347007
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)CCC(=O)N(C)CCCC(=O)O)c(C)s1
InChIInChI=1S/C15H21NO4S/c1-10-9-12(11(2)21-10)13(17)6-7-14(18)16(3)8-4-5-15(19)20/h9H,4-8H2,1-3H3,(H,19,20)
InChIKeyIRPXDBVWDZQLBI-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid (CID 119347007) is 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid is Cc1cc(C(=O)CCC(=O)N(C)CCCC(=O)O)c(C)s1.
What is the InChIKey of 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid?
The InChIKey is IRPXDBVWDZQLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-9-12(11(2)21-10)13(17)6-7-14(18)16(3)8-4-5-15(19)20/h9H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid?
4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 119347007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).