2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H13N3O5S — CID 24710414

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeyPVOFWSZCHBFGPB-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.00
Rot. Bonds6

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 24710414) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID24710414
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18)
InChIKeyPVOFWSZCHBFGPB-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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Related Compounds

(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 42600451
Orotyl-methionyl-methionine methyl ester
CID 44382965
2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]-4-methylsulfanylbutanoic acid
CID 313550
Alanine, N-orotoyl-
CID 24691931
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
CID 158809422
3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24693844
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
CID 28175217
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
CID 28175219
(4R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28179847
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205128
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205130

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 24710414) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PVOFWSZCHBFGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-19-3-2-5(9(16)17)11-8(15)6-4-7(14)13-10(18)12-6/h4-5H,2-3H2,1H3,(H,11,15)(H,16,17)(H2,12,13,14,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-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-6-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24710414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).