methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate

C13H17N5O5 — CID 90682806

IUPACmethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-7(12(21)23-4)15-8(19)5-18-6-14-10-9(18)11(20)17(3)13(22)16(10)2/h6-7H,5H2,1-4H3,(H,15,19)/t7-/m0/s1
InChIKeyFKWPYJALCFRMQQ-ZETCQYMHSA-N
MW323.31 g/mol
LogP-1.89
Rot. Bonds4

About methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate

methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate (PubChem CID 90682806) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate
PubChem CID90682806
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Namemethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H17N5O5/c1-7(12(21)23-4)15-8(19)5-18-6-14-10-9(18)11(20)17(3)13(22)16(10)2/h6-7H,5H2,1-4H3,(H,15,19)/t7-/m0/s1
InChIKeyFKWPYJALCFRMQQ-ZETCQYMHSA-N
XLogP-1.89
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate (CID 90682806) is methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate?
The InChIKey is FKWPYJALCFRMQQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-7(12(21)23-4)15-8(19)5-18-6-14-10-9(18)11(20)17(3)13(22)16(10)2/h6-7H,5H2,1-4H3,(H,15,19)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate?
methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate has a molecular weight of 323.31 g/mol, XLogP of -1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]propanoate is sourced from PubChem (CID 90682806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).