3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid

C15H16N2O3S — CID 60844375

IUPAC3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2scnc2C)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-3-5-12(6-4-10)17(8-7-13(18)19)15(20)14-11(2)16-9-21-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyMYLWIFPDTUELMO-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.88
Rot. Bonds5

About 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid

3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid (PubChem CID 60844375) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
PubChem CID60844375
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C(=O)c2scnc2C)cc1
InChIInChI=1S/C15H16N2O3S/c1-10-3-5-12(6-4-10)17(8-7-13(18)19)15(20)14-11(2)16-9-21-14/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyMYLWIFPDTUELMO-UHFFFAOYSA-N
XLogP2.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)acetic acid
CID 60831444
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265
3-[4-methyl-N-(1,3-thiazole-4-carbonyl)anilino]propanoic acid
CID 63021821
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(N-(5-chlorothiophene-2-carbonyl)-4-methylanilino)propanoic acid
CID 60830591
3-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid
CID 60832816
3-(N-(2-acetamidoacetyl)-4-methylanilino)propanoic acid
CID 60844379
3-[formyl-(4-methyl-1,3-thiazol-5-yl)amino]propanoic acid
CID 20848632
2-[(4-methyl-1,3-thiazole-5-carbonyl)-propylamino]acetic acid
CID 61011678
3-(N-[butan-2-yl(methyl)carbamoyl]-4-methylanilino)propanoic acid
CID 61196799
3-(4-methyl-N-[methyl(2-methylpropyl)carbamoyl]anilino)propanoic acid
CID 61196438
3-(4-methyl-N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 115949224

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The IUPAC name of 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid (CID 60844375) is 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid.
What is the SMILES notation for 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The canonical SMILES for 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C(=O)c2scnc2C)cc1.
What is the InChIKey of 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
The InChIKey is MYLWIFPDTUELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-3-5-12(6-4-10)17(8-7-13(18)19)15(20)14-11(2)16-9-21-14/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid?
3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-N-(4-methyl-1,3-thiazole-5-carbonyl)anilino)propanoic acid is sourced from PubChem (CID 60844375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).