3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid

C17H19NO3S — CID 3565268

IUPAC3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO3S/c1-11(2)12-5-7-13(8-6-12)14(10-16(19)20)18-17(21)15-4-3-9-22-15/h3-9,11,14H,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDMMKCNCQCHFLCX-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid

3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 3565268) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID3565268
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(C)c1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO3S/c1-11(2)12-5-7-13(8-6-12)14(10-16(19)20)18-17(21)15-4-3-9-22-15/h3-9,11,14H,10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyDMMKCNCQCHFLCX-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N~2~-[4-(4-Phenylthiophen-2-Yl)benzoyl]-L-Alpha-Glutamine
CID 57336496
3-(4-Tert-butylphenyl)-3-{[(phenylthio)acetyl]amino}propanoic acid
CID 3985968
2-[1-[2-Oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
CID 2738305
Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-propionic acid
CID 9849008
(R)-3-(4-(4''-acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)-3-phenylpropanoic acid
CID 11213937
4-((4-(4''-Acetylbiphenyl-4-yl)-5-fluorothiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11352067
4-{(1S)-1-[({2,5-dimethyl-4-[4-(trifluoromethyl)benzyl]-3-thienyl}carbonyl)amino]ethyl}benzoic acid
CID 24952927
N-[1-(3,4-dimethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 2933240
N-[1-(4-ethylphenyl)ethyl]thiophene-2-carboxamide
CID 3504524
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
4-tert-butyl-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
CID 5154807

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid (CID 3565268) is 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is CC(C)c1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is DMMKCNCQCHFLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(2)12-5-7-13(8-6-12)14(10-16(19)20)18-17(21)15-4-3-9-22-15/h3-9,11,14H,10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid?
3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 3565268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).