3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid

C13H18N2O4S — CID 82033514

IUPAC3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid
SMILESCCc1cc(C(=O)N(C)CCC(=O)O)c(NC(C)=O)s1
InChIInChI=1S/C13H18N2O4S/c1-4-9-7-10(12(20-9)14-8(2)16)13(19)15(3)6-5-11(17)18/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWGTPOJODRZWYPI-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.82
Rot. Bonds6

About 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid

3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid (PubChem CID 82033514) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid
PubChem CID82033514
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid
SMILESCCc1cc(C(=O)N(C)CCC(=O)O)c(NC(C)=O)s1
InChIInChI=1S/C13H18N2O4S/c1-4-9-7-10(12(20-9)14-8(2)16)13(19)15(3)6-5-11(17)18/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyWGTPOJODRZWYPI-UHFFFAOYSA-N
XLogP1.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-5-ethylthiophene-3-carboxylic acid
CID 21230639
3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
CID 119362546
5-ethyl-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]thiophene-3-carboxylic acid
CID 28865516
2-[(2-acetamido-3-methylbutanoyl)amino]-5-ethylthiophene-3-carboxylic acid
CID 63614151
3-[methyl-(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 60989961
3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid
CID 39164483
3-[[5-ethyl-2-(pyridine-3-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033552
N-(2-aminoethyl)-5-ethyl-2-(2-methylpropanoylamino)thiophene-3-carboxamide
CID 39162735
3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid
CID 119362961
2-(3-ethoxypropanoylamino)-5-ethylthiophene-3-carboxylic acid
CID 63614331
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid (CID 82033514) is 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid is CCc1cc(C(=O)N(C)CCC(=O)O)c(NC(C)=O)s1.
What is the InChIKey of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid?
The InChIKey is WGTPOJODRZWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-9-7-10(12(20-9)14-8(2)16)13(19)15(3)6-5-11(17)18/h7H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid?
3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-5-ethylthiophene-3-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 82033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).