methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate

C16H24N6O3 — CID 146107744

IUPACmethyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)C(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C16H24N6O3/c1-9(22-8-20-11-12(17)18-7-19-13(11)22)14(23)21-10(15(24)25-5)6-16(2,3)4/h7-10H,6H2,1-5H3,(H,21,23)(H2,17,18,19)
InChIKeyYEPKLSFCYQTHDG-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.06
Rot. Bonds5

About methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate

methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate (PubChem CID 146107744) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate
PubChem CID146107744
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Namemethyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)C(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C16H24N6O3/c1-9(22-8-20-11-12(17)18-7-19-13(11)22)14(23)21-10(15(24)25-5)6-16(2,3)4/h7-10H,6H2,1-5H3,(H,21,23)(H2,17,18,19)
InChIKeyYEPKLSFCYQTHDG-UHFFFAOYSA-N
XLogP1.06
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate (CID 146107744) is methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate is COC(=O)C(CC(C)(C)C)NC(=O)C(C)n1cnc2c(N)ncnc21.
What is the InChIKey of methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate?
The InChIKey is YEPKLSFCYQTHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-9(22-8-20-11-12(17)18-7-19-13(11)22)14(23)21-10(15(24)25-5)6-16(2,3)4/h7-10H,6H2,1-5H3,(H,21,23)(H2,17,18,19).
What are the key properties of methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate?
methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate has a molecular weight of 348.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(6-aminopurin-9-yl)propanoylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 146107744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).