3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid

C14H16N2O2S — CID 82309727

IUPAC3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C14H16N2O2S/c1-11-2-4-12(5-3-11)10-16(8-6-13(17)18)14-15-7-9-19-14/h2-5,7,9H,6,8,10H2,1H3,(H,17,18)
InChIKeyHPBDIWDPLSJWDT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.93
Rot. Bonds6

About 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid

3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 82309727) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID82309727
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C14H16N2O2S/c1-11-2-4-12(5-3-11)10-16(8-6-13(17)18)14-15-7-9-19-14/h2-5,7,9H,6,8,10H2,1H3,(H,17,18)
InChIKeyHPBDIWDPLSJWDT-UHFFFAOYSA-N
XLogP2.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]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

3-[(4-tert-butylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95507541
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310408
3-[2-(4-methylphenoxy)ethyl-(1,3-thiazol-2-yl)amino]propanoic acid
CID 95508415
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82309726
3-[2-methylpropyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310239
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
CID 54926079
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82317310
3-[4-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]anilino]propanoic acid
CID 65059451
2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-yl)amino]acetic acid
CID 107424767
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid (CID 82309727) is 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2nccs2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is HPBDIWDPLSJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-11-2-4-12(5-3-11)10-16(8-6-13(17)18)14-15-7-9-19-14/h2-5,7,9H,6,8,10H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid?
3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl-(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).