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

C13H14N4O3S — CID 119228296

IUPAC2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cnc(-c2ncccn2)s1)C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8(13(19)20)7-17(2)12(18)9-6-16-11(21-9)10-14-4-3-5-15-10/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyWGNPMWPIWRIKQK-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.39
Rot. Bonds5

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

2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 119228296) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID119228296
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1cnc(-c2ncccn2)s1)C(=O)O
InChIInChI=1S/C13H14N4O3S/c1-8(13(19)20)7-17(2)12(18)9-6-16-11(21-9)10-14-4-3-5-15-10/h3-6,8H,7H2,1-2H3,(H,19,20)
InChIKeyWGNPMWPIWRIKQK-UHFFFAOYSA-N
XLogP1.39
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 119228296) is 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is CC(CN(C)C(=O)c1cnc(-c2ncccn2)s1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is WGNPMWPIWRIKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(13(19)20)7-17(2)12(18)9-6-16-11(21-9)10-14-4-3-5-15-10/h3-6,8H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 306.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).