2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid

C11H15N3O3S — CID 64581096

IUPAC2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-4-7(2)13-11(12-6)18-5-9(10(16)17)14-8(3)15/h4,9H,5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQFYBPRYHTLDYRU-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.77
Rot. Bonds5

About 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid

2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 64581096) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID64581096
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C11H15N3O3S/c1-6-4-7(2)13-11(12-6)18-5-9(10(16)17)14-8(3)15/h4,9H,5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQFYBPRYHTLDYRU-UHFFFAOYSA-N
XLogP0.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(methylamino)propanamide
CID 62306355
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
CID 107768382
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate
CID 1280405
(2R)-2-acetamido-3-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774545
(2R)-2-acetamido-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 71434135
2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768433
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768348

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 64581096) is 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid is CC(=O)NC(CSc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is QFYBPRYHTLDYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-4-7(2)13-11(12-6)18-5-9(10(16)17)14-8(3)15/h4,9H,5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid?
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 269.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 64581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).