3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid

C18H19NO4S — CID 119033249

IUPAC3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-3-19(11-12(2)18(22)23)17(21)14-8-5-4-7-13(14)16(20)15-9-6-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyMOWNCKMUHUMSHY-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.16
Rot. Bonds7

About 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid (PubChem CID 119033249) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
PubChem CID119033249
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccccc1C(=O)c1cccs1
InChIInChI=1S/C18H19NO4S/c1-3-19(11-12(2)18(22)23)17(21)14-8-5-4-7-13(14)16(20)15-9-6-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyMOWNCKMUHUMSHY-UHFFFAOYSA-N
XLogP3.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
CID 100641723
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
CID 100650340
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(thiophene-2-carbonyl)benzamide
CID 111596646
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62825794
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
N,N-diethylthiophene-2-carboxamide
CID 962897
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethylthiophene-2-carboxamide
CID 54987293
3-[(2-fluorobenzoyl)-propylamino]-2-methylpropanoic acid
CID 82324785

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid (CID 119033249) is 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1ccccc1C(=O)c1cccs1.
What is the InChIKey of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is MOWNCKMUHUMSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-19(11-12(2)18(22)23)17(21)14-8-5-4-7-13(14)16(20)15-9-6-10-24-15/h4-10,12H,3,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119033249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).