2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H13N3O5S — CID 43209496

IUPAC2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18)
InChIKeyVOFNPQUMWNPKRP-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.00
Rot. Bonds6

About 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43209496) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43209496
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18)
InChIKeyVOFNPQUMWNPKRP-UHFFFAOYSA-N
XLogP-1.00
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 43209496) is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VOFNPQUMWNPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)12-7(14)5-4-11-10(18)13-8(5)15/h4,6H,2-3H2,1H3,(H,12,14)(H,16,17)(H2,11,13,15,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 287.30 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43209496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).