2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid

C17H19NO3S — CID 138054879

IUPAC2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1cc(C)cs1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO3S/c1-3-17(16(20)21,13-7-5-4-6-8-13)11-18-15(19)14-9-12(2)10-22-14/h4-10H,3,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVYDCRXKRUFEYSY-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.22
Rot. Bonds6

About 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid

2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid (PubChem CID 138054879) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
PubChem CID138054879
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
SMILESCCC(CNC(=O)c1cc(C)cs1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H19NO3S/c1-3-17(16(20)21,13-7-5-4-6-8-13)11-18-15(19)14-9-12(2)10-22-14/h4-10H,3,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVYDCRXKRUFEYSY-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3,5-dimethylpyridine-2-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054880
2-[[(6-methylpyridazine-3-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 138054881
2-[[(2-methylpyrimidine-4-carbonyl)amino]methyl]-2-phenylbutanoic acid
CID 136547991
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-4-methylthiophene-2-carboxamide
CID 95983247
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-4-methylthiophene-2-carboxamide
CID 95984279
N-(2-amino-2-methylpropyl)-2-ethyl-2-phenylbutanamide;hydrochloride
CID 119627567
N-[2-(2-chlorophenyl)-2-methoxyethyl]-4-methylthiophene-2-carboxamide
CID 90623686
4-methyl-N-[3-[2-(methylcarbamoyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550468
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
N-(2-methyl-2-phenylpropyl)thiophene-2-carboxamide
CID 39698381
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-methylthiophene-2-carboxamide
CID 90574583
5-ethyl-2-methyl-5-phenylhept-1-en-4-one
CID 79179964

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The IUPAC name of 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid (CID 138054879) is 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid is CCC(CNC(=O)c1cc(C)cs1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid?
The InChIKey is VYDCRXKRUFEYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-17(16(20)21,13-7-5-4-6-8-13)11-18-15(19)14-9-12(2)10-22-14/h4-10H,3,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid?
2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylthiophene-2-carbonyl)amino]methyl]-2-phenylbutanoic acid is sourced from PubChem (CID 138054879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).