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

C15H18N2O2S — CID 82309766

IUPAC3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)Cc2ccccc2C)n1
InChIInChI=1S/C15H18N2O2S/c1-11-5-3-4-6-13(11)9-17(8-7-14(18)19)15-16-12(2)10-20-15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyAZDLQMROQGRHJO-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.24
Rot. Bonds6

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

3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 82309766) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID82309766
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)Cc2ccccc2C)n1
InChIInChI=1S/C15H18N2O2S/c1-11-5-3-4-6-13(11)9-17(8-7-14(18)19)15-16-12(2)10-20-15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyAZDLQMROQGRHJO-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 95507529
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82310414
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
CID 80674189
2-[(2-methylphenyl)methyl-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]acetic acid
CID 75383563
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309753
1-(2-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-one
CID 62797378

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (CID 82309766) is 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid is Cc1csc(N(CCC(=O)O)Cc2ccccc2C)n1.
What is the InChIKey of 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is AZDLQMROQGRHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-5-3-4-6-13(11)9-17(8-7-14(18)19)15-16-12(2)10-20-15/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).