3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

C17H19NO3S — CID 119219102

IUPAC3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCc1ccsc1C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C17H19NO3S/c1-3-12-9-10-22-15(12)16(19)18-14(11(2)17(20)21)13-7-5-4-6-8-13/h4-11,14H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUPKMLHMWAFKSTO-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.50
Rot. Bonds6

About 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219102) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219102
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCCc1ccsc1C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C17H19NO3S/c1-3-12-9-10-22-15(12)16(19)18-14(11(2)17(20)21)13-7-5-4-6-8-13/h4-11,14H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUPKMLHMWAFKSTO-UHFFFAOYSA-N
XLogP3.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-1-phenylethyl)-3-ethylthiophene-2-carboxamide
CID 113274753
2-methyl-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 119219168
N-[1-(3-aminophenyl)ethyl]-3-ethylthiophene-2-carboxamide
CID 79985275
N-[(2R)-1-aminopropan-2-yl]-3-ethylthiophene-2-carboxamide
CID 104872864
N-(1-cyanoethyl)-3-ethylthiophene-2-carboxamide
CID 78989474
(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401
N-(3-amino-3-phenylpropyl)-3-ethylthiophene-2-carboxamide
CID 80506631
2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 86782511
(2R,3S)-2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 99851556
2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119219025
3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218879
3-ethyl-N-methylthiophene-2-carboxamide
CID 61341196

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 119219102) is 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is CCc1ccsc1C(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is UPKMLHMWAFKSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-12-9-10-22-15(12)16(19)18-14(11(2)17(20)21)13-7-5-4-6-8-13/h4-11,14H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).