3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid

C13H21N3O2S — CID 55057708

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-5-6-14-13(4,11(17)18)8-19-12-15-9(2)7-10(3)16-12/h7,14H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyFATYRRJIMXHLQN-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.03
Rot. Bonds7

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid (PubChem CID 55057708) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid
PubChem CID55057708
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CSc1nc(C)cc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-5-6-14-13(4,11(17)18)8-19-12-15-9(2)7-10(3)16-12/h7,14H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyFATYRRJIMXHLQN-UHFFFAOYSA-N
XLogP2.03
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid (CID 55057708) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid is CCCNC(C)(CSc1nc(C)cc(C)n1)C(=O)O.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid?
The InChIKey is FATYRRJIMXHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-5-6-14-13(4,11(17)18)8-19-12-15-9(2)7-10(3)16-12/h7,14H,5-6,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid has a molecular weight of 283.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propylamino)propanoic acid is sourced from PubChem (CID 55057708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).