3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid

C17H19NO3S — CID 119252211

IUPAC3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)Nc1ccc(CCC(=O)O)cc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(2,14-4-3-11-22-14)16(21)18-13-8-5-12(6-9-13)7-10-15(19)20/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYEYSLQCQDGMMQR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.68
Rot. Bonds6

About 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid

3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 119252211) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
PubChem CID119252211
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)Nc1ccc(CCC(=O)O)cc1)c1cccs1
InChIInChI=1S/C17H19NO3S/c1-17(2,14-4-3-11-22-14)16(21)18-13-8-5-12(6-9-13)7-10-15(19)20/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyYEYSLQCQDGMMQR-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-methyl-2-(2-methylphenyl)propanoyl]amino]phenyl]propanoic acid
CID 119252418
7-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]heptanoic acid
CID 119227273
3-[4-[[2-(methanesulfonamido)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 119252351
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119249396
3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
CID 119257689
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
N-[4-(2-chloroethyl)phenyl]-2-methyl-2-phenylpropanamide
CID 114299125
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
N-[3-[chloro(difluoro)methyl]phenyl]-2-methyl-2-thiophen-2-ylpropanamide
CID 139604604
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
N-(2-hydroxy-2-phenylpropyl)-2-methyl-2-thiophen-2-ylpropanamide
CID 111825074

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid (CID 119252211) is 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid is CC(C)(C(=O)Nc1ccc(CCC(=O)O)cc1)c1cccs1.
What is the InChIKey of 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is YEYSLQCQDGMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,14-4-3-11-22-14)16(21)18-13-8-5-12(6-9-13)7-10-15(19)20/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid?
3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 119252211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).