(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione

C15H20N2O4 — CID 54597431

IUPAC(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@]1(O)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O
InChIInChI=1S/C15H20N2O4/c1-10(2)8-14(20)12(18)17-15(21,13(19)16-14)9-11-6-4-3-5-7-11/h3-7,10,20-21H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t14-,15-/m0/s1
InChIKeyBFFIQSKYESGUSO-GJZGRUSLSA-N
MW292.33 g/mol
LogP-0.10
Rot. Bonds4

About (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione

(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 54597431) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID54597431
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@]1(O)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O
InChIInChI=1S/C15H20N2O4/c1-10(2)8-14(20)12(18)17-15(21,13(19)16-14)9-11-6-4-3-5-7-11/h3-7,10,20-21H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t14-,15-/m0/s1
InChIKeyBFFIQSKYESGUSO-GJZGRUSLSA-N
XLogP-0.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione (CID 54597431) is (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@]1(O)NC(=O)[C@@](O)(Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is BFFIQSKYESGUSO-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)8-14(20)12(18)17-15(21,13(19)16-14)9-11-6-4-3-5-7-11/h3-7,10,20-21H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t14-,15-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 292.33 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-3,6-dihydroxy-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 54597431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).