2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

C12H17N3O2S — CID 62267522

IUPAC2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1ccnc(SCC(C)(NC2CC2)C(=O)O)n1
InChIInChI=1S/C12H17N3O2S/c1-8-5-6-13-11(14-8)18-7-12(2,10(16)17)15-9-3-4-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyUKXMBEJLPFUMLS-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.47
Rot. Bonds6

About 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid

2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 62267522) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID62267522
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCc1ccnc(SCC(C)(NC2CC2)C(=O)O)n1
InChIInChI=1S/C12H17N3O2S/c1-8-5-6-13-11(14-8)18-7-12(2,10(16)17)15-9-3-4-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyUKXMBEJLPFUMLS-UHFFFAOYSA-N
XLogP1.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid (CID 62267522) is 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is Cc1ccnc(SCC(C)(NC2CC2)C(=O)O)n1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is UKXMBEJLPFUMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-5-6-13-11(14-8)18-7-12(2,10(16)17)15-9-3-4-9/h5-6,9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid?
2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 62267522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).