3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid

C16H20N2O2S — CID 82102974

IUPAC3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
SMILESCc1ccc(-c2csc(CCNCCC(=O)O)n2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-11-3-4-13(9-12(11)2)14-10-21-15(18-14)5-7-17-8-6-16(19)20/h3-4,9-10,17H,5-8H2,1-2H3,(H,19,20)
InChIKeyKDAZHGKHPFUQAO-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid

3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid (PubChem CID 82102974) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
PubChem CID82102974
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
SMILESCc1ccc(-c2csc(CCNCCC(=O)O)n2)cc1C
InChIInChI=1S/C16H20N2O2S/c1-11-3-4-13(9-12(11)2)14-10-21-15(18-14)5-7-17-8-6-16(19)20/h3-4,9-10,17H,5-8H2,1-2H3,(H,19,20)
InChIKeyKDAZHGKHPFUQAO-UHFFFAOYSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethylamino]acetic acid
CID 82103135
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
CID 116964998
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
N-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 62924128
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 1497759
N-[3-[2-[2-(propylamino)ethyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 82103173
1-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-2-amine
CID 82090309
3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
CID 139355189
2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]acetic acid
CID 82103146
3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]propanoic acid
CID 94284207
3-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19183949

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid (CID 82102974) is 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid is Cc1ccc(-c2csc(CCNCCC(=O)O)n2)cc1C.
What is the InChIKey of 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid?
The InChIKey is KDAZHGKHPFUQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-3-4-13(9-12(11)2)14-10-21-15(18-14)5-7-17-8-6-16(19)20/h3-4,9-10,17H,5-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid?
3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid has a molecular weight of 304.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid is sourced from PubChem (CID 82102974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).