3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid

C8H12N4O4S — CID 107587564

IUPAC3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nc1cncnc1
InChIInChI=1S/C8H12N4O4S/c1-12(3-2-8(13)14)17(15,16)11-7-4-9-6-10-5-7/h4-6,11H,2-3H2,1H3,(H,13,14)
InChIKeyJIUMSHRDBKXGOI-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.46
Rot. Bonds6

About 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid

3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid (PubChem CID 107587564) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid
PubChem CID107587564
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nc1cncnc1
InChIInChI=1S/C8H12N4O4S/c1-12(3-2-8(13)14)17(15,16)11-7-4-9-6-10-5-7/h4-6,11H,2-3H2,1H3,(H,13,14)
InChIKeyJIUMSHRDBKXGOI-UHFFFAOYSA-N
XLogP-0.46
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(Pyrimidin-5-yl)amino]propanoic acid
CID 82539654
Pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-
CID 129925706
Pyrimidin-5-amine;2,2,2-trifluoroacetic acid
CID 69046453
2-(5-Aminopyrimidin-2-yl)-2,2-difluoroacetic acid
CID 84719218
3-[(2-Cyanopyrimidin-5-yl)carbamothioylamino]propanoic acid
CID 14458059
3-[(2-Cyanopyrimidin-5-yl)carbamoylamino]propanoic acid
CID 20066440
(2S)-2-(pyrimidin-5-ylamino)propanoic acid
CID 54053302
Ethyl 2-(5-Amino-2-pyrimidyl)acetate
CID 55262618
Methyl 2-(5-aminopyrimidin-2-yl)acetate
CID 55263558
3-[Methyl-(2-methylpyrimidin-5-yl)amino]propanoic acid
CID 57551006
[2-(2-Carboxypropan-2-yl)pyrimidin-5-yl]-methanidylazanium
CID 58832302
2-[[4-(1-Carboxyethylamino)pyrimidin-5-yl]amino]propanoic acid
CID 59772129

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid (CID 107587564) is 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)Nc1cncnc1.
What is the InChIKey of 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid?
The InChIKey is JIUMSHRDBKXGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-12(3-2-8(13)14)17(15,16)11-7-4-9-6-10-5-7/h4-6,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid?
3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrimidin-5-ylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 107587564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).