methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate

C13H19N3O5S — CID 45280795

IUPACmethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5S/c1-8-6-16(13(20)15-11(8)18)7-10(17)14-9(4-5-22-3)12(19)21-2/h6,9H,4-5,7H2,1-3H3,(H,14,17)(H,15,18,20)/t9-/m0/s1
InChIKeyKTVDJKKAZLEABM-VIFPVBQESA-N
MW329.38 g/mol
LogP-0.74
Rot. Bonds7

About methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 45280795) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID45280795
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Namemethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5S/c1-8-6-16(13(20)15-11(8)18)7-10(17)14-9(4-5-22-3)12(19)21-2/h6,9H,4-5,7H2,1-3H3,(H,14,17)(H,15,18,20)/t9-/m0/s1
InChIKeyKTVDJKKAZLEABM-VIFPVBQESA-N
XLogP-0.74
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate (CID 45280795) is methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is KTVDJKKAZLEABM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-8-6-16(13(20)15-11(8)18)7-10(17)14-9(4-5-22-3)12(19)21-2/h6,9H,4-5,7H2,1-3H3,(H,14,17)(H,15,18,20)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 329.38 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 45280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).