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

C15H18N2O2S — CID 103487230

IUPAC3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1
InChIInChI=1S/C15H18N2O2S/c1-11-4-3-5-12(8-11)9-17(2)15-16-13(10-20-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyAMFAIWCCFKTFSB-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.11
Rot. Bonds6

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

3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487230) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487230
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid
SMILESCc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1
InChIInChI=1S/C15H18N2O2S/c1-11-4-3-5-12(8-11)9-17(2)15-16-13(10-20-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyAMFAIWCCFKTFSB-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
3-[2-[(3-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487225
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486763
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487127
4-cyclopropyl-2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 63918570
methyl 3-[2-(N-ethyl-3-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107040080
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
3-[2-[ethyl(propyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486149
3-[2-(4-methoxy-N-methylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103486807

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid (CID 103487230) is 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid is Cc1cccc(CN(C)c2nc(CCC(=O)O)cs2)c1.
What is the InChIKey of 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is AMFAIWCCFKTFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-4-3-5-12(8-11)9-17(2)15-16-13(10-20-15)6-7-14(18)19/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[(3-methylphenyl)methyl]amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).