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

C11H15N3O5S — CID 43170240

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-3-2-7(10(17)18)13-8(15)4-6-5-9(16)14-11(19)12-6/h5,7H,2-4H2,1H3,(H,13,15)(H,17,18)(H2,12,14,16,19)
InChIKeyIZMGFYRFHUSTKS-UHFFFAOYSA-N
MW301.32 g/mol
LogP-1.07
Rot. Bonds7

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

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43170240) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43170240
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-20-3-2-7(10(17)18)13-8(15)4-6-5-9(16)14-11(19)12-6/h5,7H,2-4H2,1H3,(H,13,15)(H,17,18)(H2,12,14,16,19)
InChIKeyIZMGFYRFHUSTKS-UHFFFAOYSA-N
XLogP-1.07
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]-4-methylsulfanylbutanoic acid
CID 313550
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 24710414
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214701
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28214703
2-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 43353449
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354113
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43355430
3-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359582
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467755
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43469527
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]pentanoic acid
CID 43630807
(2R)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 54990464

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43170240) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IZMGFYRFHUSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-20-3-2-7(10(17)18)13-8(15)4-6-5-9(16)14-11(19)12-6/h5,7H,2-4H2,1H3,(H,13,15)(H,17,18)(H2,12,14,16,19).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.32 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43170240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).