[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate

C20H32N6O4 — CID 11112596

IUPAC[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cncnc21
InChIInChI=1S/C20H32N6O4/c1-12(2)16(21)19(27)29-6-5-14(9-30-20(28)17(22)13(3)4)8-26-11-25-15-7-23-10-24-18(15)26/h7,10-14,16-17H,5-6,8-9,21-22H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeySSCRWZALYRYXOF-PVAVHDDUSA-N
MW420.51 g/mol
LogP0.89
Rot. Bonds11

About [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 11112596) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate
PubChem CID11112596
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cncnc21
InChIInChI=1S/C20H32N6O4/c1-12(2)16(21)19(27)29-6-5-14(9-30-20(28)17(22)13(3)4)8-26-11-25-15-7-23-10-24-18(15)26/h7,10-14,16-17H,5-6,8-9,21-22H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeySSCRWZALYRYXOF-PVAVHDDUSA-N
XLogP0.89
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate (CID 11112596) is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cncnc21.
What is the InChIKey of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is SSCRWZALYRYXOF-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-12(2)16(21)19(27)29-6-5-14(9-30-20(28)17(22)13(3)4)8-26-11-25-15-7-23-10-24-18(15)26/h7,10-14,16-17H,5-6,8-9,21-22H2,1-4H3/t14-,16+,17+/m1/s1.
What are the key properties of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate?
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 420.51 g/mol, XLogP of 0.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 11112596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).