2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid

C14H21N3O3S — CID 119955305

IUPAC2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C14H21N3O3S/c1-5-11(4)17(7-13(19)20)12(18)8-21-14-15-9(2)6-10(3)16-14/h6,11H,5,7-8H2,1-4H3,(H,19,20)
InChIKeyUNAMCXFUMISPFF-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.90
Rot. Bonds7

About 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid

2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid (PubChem CID 119955305) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid
PubChem CID119955305
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C14H21N3O3S/c1-5-11(4)17(7-13(19)20)12(18)8-21-14-15-9(2)6-10(3)16-14/h6,11H,5,7-8H2,1-4H3,(H,19,20)
InChIKeyUNAMCXFUMISPFF-UHFFFAOYSA-N
XLogP1.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-aminopropan-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide;hydrochloride
CID 119584496
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-[butan-2-yl-[2-(2-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 60829065
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 112781178
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 119200702
2-[butan-2-yl-(4-ethoxy-6-methylpyrimidin-2-yl)amino]acetic acid
CID 112634398
N-(3-amino-4-methylpentyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 119660589
2-[butan-2-yl-(2-butylsulfanylacetyl)amino]acetic acid
CID 60827913
N-cyclohexyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 23791491
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid (CID 119955305) is 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid?
The InChIKey is UNAMCXFUMISPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-11(4)17(7-13(19)20)12(18)8-21-14-15-9(2)6-10(3)16-14/h6,11H,5,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid?
2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 119955305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).