2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

C15H18N2O4S — CID 119249348

IUPAC2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)o1
InChIInChI=1S/C15H18N2O4S/c1-8-5-6-10(21-8)13-17-9(2)11(22-13)12(18)16-7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyFGYQTQLAQIVGAK-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.86
Rot. Bonds5

About 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 119249348) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID119249348
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)o1
InChIInChI=1S/C15H18N2O4S/c1-8-5-6-10(21-8)13-17-9(2)11(22-13)12(18)16-7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyFGYQTQLAQIVGAK-UHFFFAOYSA-N
XLogP2.86
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 119249348) is 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(C)c(C(=O)NCC(C)(C)C(=O)O)s2)o1.
What is the InChIKey of 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is FGYQTQLAQIVGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-8-5-6-10(21-8)13-17-9(2)11(22-13)12(18)16-7-15(3,4)14(19)20/h5-6H,7H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 322.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119249348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).