methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate

C17H25N7O6S — CID 24762670

About methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 24762670) has the molecular formula C17H25N7O6S and a molecular weight of 455.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 24762670
• Molecular Formula: C17H25N7O6S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.16
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)Cn1nnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C17H25N7O6S/c1-9(14(26)19-10(6-7-31-5)16(28)30-4)18-11(25)8-24-12-13(20-21-24)22(2)17(29)23(3)15(12)27/h9-10H,6-8H2,1-5H3,(H,18,25)(H,19,26)/t9-,10-/m0/s1
• InChIKey: TVYRGDRHKULAMG-UWVGGRQHSA-N
• XLogP: -2.26
• TPSA: 159.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate (CID 24762670) is methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)Cn1nnc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is TVYRGDRHKULAMG-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H25N7O6S/c1-9(14(26)19-10(6-7-31-5)16(28)30-4)18-11(25)8-24-12-13(20-21-24)22(2)17(29)23(3)15(12)27/h9-10H,6-8H2,1-5H3,(H,18,25)(H,19,26)/t9-,10-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 455.50 g/mol, XLogP of -2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 24762670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).