2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H19N3O4S — CID 43353529

IUPAC2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyDCNXWDLQBIUTJA-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.25
Rot. Bonds7

About 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353529) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353529
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyDCNXWDLQBIUTJA-UHFFFAOYSA-N
XLogP0.25
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356536
3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359556
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467720
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43469506
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43469842
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]pentanoic acid
CID 43630841
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-ethylamino]acetic acid
CID 54901135
(2R)-2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 54990830

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43353529) is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1c(C)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DCNXWDLQBIUTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-10(12(18)19)4-5-21-3/h10H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20).
What are the key properties of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).