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

C15H16N2O3S — CID 82310408

IUPAC3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(C(=O)CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-11-2-4-12(5-3-11)13(18)10-17(8-6-14(19)20)15-16-7-9-21-15/h2-5,7,9H,6,8,10H2,1H3,(H,19,20)
InChIKeyYHTMMAOGPFCMPQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.62
Rot. Bonds7

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

3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 82310408) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID82310408
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1ccc(C(=O)CN(CCC(=O)O)c2nccs2)cc1
InChIInChI=1S/C15H16N2O3S/c1-11-2-4-12(5-3-11)13(18)10-17(8-6-14(19)20)15-16-7-9-21-15/h2-5,7,9H,6,8,10H2,1H3,(H,19,20)
InChIKeyYHTMMAOGPFCMPQ-UHFFFAOYSA-N
XLogP2.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid (CID 82310408) is 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid is Cc1ccc(C(=O)CN(CCC(=O)O)c2nccs2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is YHTMMAOGPFCMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-11-2-4-12(5-3-11)13(18)10-17(8-6-14(19)20)15-16-7-9-21-15/h2-5,7,9H,6,8,10H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid?
3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).