2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C12H17N3O5S — CID 43353472

IUPAC2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyBXCDJSULRJOPAN-UHFFFAOYSA-N
MW315.35 g/mol
LogP-1.13
Rot. Bonds7

About 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353472) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353472
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyBXCDJSULRJOPAN-UHFFFAOYSA-N
XLogP-1.13
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(S)-methyl 2-(2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)-4-(methylthio)butanoate
CID 45280795
(2S)-2-amino-3-[2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 42600451
2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]-4-methylsulfanylbutanoic acid
CID 313550
2-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 118606689
(2S)-2-amino-4-methylsulfanylbutanoic acid;1H-pyrimidine-2,4-dione
CID 158809422
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
(2R)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28773280
(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 28773282
(2R)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789012
(2S)-4-methylsulfanyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 28789014

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43353472) is 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BXCDJSULRJOPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19).
What are the key properties of 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of -1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).