2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid

C13H21N3O2S — CID 55054138

IUPAC2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-7-15-13(3,11(17)18)6-9-19-12-14-8-5-10(2)16-12/h5,8,15H,4,6-7,9H2,1-3H3,(H,17,18)
InChIKeyKUSRKLJUPVGWSC-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.11
Rot. Bonds8

About 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid

2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid (PubChem CID 55054138) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid
PubChem CID55054138
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCSc1nccc(C)n1)C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-4-7-15-13(3,11(17)18)6-9-19-12-14-8-5-10(2)16-12/h5,8,15H,4,6-7,9H2,1-3H3,(H,17,18)
InChIKeyKUSRKLJUPVGWSC-UHFFFAOYSA-N
XLogP2.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid (CID 55054138) is 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid is CCCNC(C)(CCSc1nccc(C)n1)C(=O)O.
What is the InChIKey of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid?
The InChIKey is KUSRKLJUPVGWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-7-15-13(3,11(17)18)6-9-19-12-14-8-5-10(2)16-12/h5,8,15H,4,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid?
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid has a molecular weight of 283.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 55054138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).