2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid

C14H15NO2S — CID 83951611

IUPAC2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid
SMILESCc1ccsc1CC(C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H15NO2S/c1-9-6-7-18-13(9)8-12(14(16)17)10-2-4-11(15)5-3-10/h2-7,12H,8,15H2,1H3,(H,16,17)
InChIKeyAZGCMDJAMVMPNP-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid

2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid (PubChem CID 83951611) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid
PubChem CID83951611
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid
SMILESCc1ccsc1CC(C(=O)O)c1ccc(N)cc1
InChIInChI=1S/C14H15NO2S/c1-9-6-7-18-13(9)8-12(14(16)17)10-2-4-11(15)5-3-10/h2-7,12H,8,15H2,1H3,(H,16,17)
InChIKeyAZGCMDJAMVMPNP-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830
2-hydroxy-3-(3-methylthiophen-2-yl)propanoic acid
CID 21313688
3-(3-bromothiophen-2-yl)-2-phenylpropanoic acid
CID 65430568
3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
CID 112749439
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
(2S)-2-(4-aminophenyl)-3-pyridin-4-ylpropanoic acid
CID 39346452
2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
(2R)-2-(4-aminophenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 124549291
4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
2-(4-aminophenoxy)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 78985015
2-(4-aminophenyl)-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 83950622

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid (CID 83951611) is 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid is Cc1ccsc1CC(C(=O)O)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid?
The InChIKey is AZGCMDJAMVMPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-6-7-18-13(9)8-12(14(16)17)10-2-4-11(15)5-3-10/h2-7,12H,8,15H2,1H3,(H,16,17).
What are the key properties of 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid?
2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid has a molecular weight of 261.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 83951611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).