3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

C12H17N3O4S — CID 43354084

IUPAC3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H17N3O4S/c1-5(2)8(11(17)18)14-9(16)7-6(3)13-12(19)15-10(7)20-4/h5,8H,1-4H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyCBTNUXZKRADJOY-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.64
Rot. Bonds5

About 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 43354084) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID43354084
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H17N3O4S/c1-5(2)8(11(17)18)14-9(16)7-6(3)13-12(19)15-10(7)20-4/h5,8H,1-4H3,(H,14,16)(H,17,18)(H,13,15,19)
InChIKeyCBTNUXZKRADJOY-UHFFFAOYSA-N
XLogP0.64
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

6-methyl-4-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169952
3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43170317
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43170569
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170686
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]propanoic acid
CID 43170860
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43172720
4-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43353350
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43353511
4-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 43355135
2-[methyl-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]acetic acid
CID 43356358
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]pentanoic acid
CID 43356519
4-amino-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]-4-oxobutanoic acid
CID 43357186

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 43354084) is 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is CBTNUXZKRADJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-5(2)8(11(17)18)14-9(16)7-6(3)13-12(19)15-10(7)20-4/h5,8H,1-4H3,(H,14,16)(H,17,18)(H,13,15,19).
What are the key properties of 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43354084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).