3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid

C17H18N2O2S — CID 95508816

IUPAC3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C17H18N2O2S/c1-4-10-19(11-9-15(20)21)17-18-16(13(3)22-17)14-7-5-12(2)6-8-14/h1,5-8H,9-11H2,2-3H3,(H,20,21)
InChIKeyVLQQUQMKVOXBBK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.34
Rot. Bonds6

About 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid

3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid (PubChem CID 95508816) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
PubChem CID95508816
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid
SMILESC#CCN(CCC(=O)O)c1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C17H18N2O2S/c1-4-10-19(11-9-15(20)21)17-18-16(13(3)22-17)14-7-5-12(2)6-8-14/h1,5-8H,9-11H2,2-3H3,(H,20,21)
InChIKeyVLQQUQMKVOXBBK-UHFFFAOYSA-N
XLogP3.34
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
5-methyl-4-(4-methylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79023710
4-[5-methyl-2-[methyl(propan-2-yl)amino]-1,3-thiazol-4-yl]benzoic acid
CID 58256895
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-[cyanomethyl-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 95507972
1-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63524041
4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 3431018
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylethyl)amino]propanoic acid
CID 95508684

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid?
The IUPAC name of 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid (CID 95508816) is 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid.
What is the SMILES notation for 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid?
The canonical SMILES for 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid is C#CCN(CCC(=O)O)c1nc(-c2ccc(C)cc2)c(C)s1.
What is the InChIKey of 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid?
The InChIKey is VLQQUQMKVOXBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-10-19(11-9-15(20)21)17-18-16(13(3)22-17)14-7-5-12(2)6-8-14/h1,5-8H,9-11H2,2-3H3,(H,20,21).
What are the key properties of 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid?
3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-prop-2-ynylamino]propanoic acid is sourced from PubChem (CID 95508816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).