(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione

C12H22N2O4 — CID 175665092

IUPAC(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione
SMILESC[C@@H](CCO)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC1=O
InChIInChI=1S/C12H22N2O4/c1-7(4-5-15)9-11(17)13-8(10(16)14-9)6-12(2,3)18/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8-,9-/m0/s1
InChIKeyBJPOUTJDLWKJCE-CIUDSAMLSA-N
MW258.32 g/mol
LogP-0.85
Rot. Bonds5

About (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione

(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione (PubChem CID 175665092) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione
PubChem CID175665092
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione
SMILESC[C@@H](CCO)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC1=O
InChIInChI=1S/C12H22N2O4/c1-7(4-5-15)9-11(17)13-8(10(16)14-9)6-12(2,3)18/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8-,9-/m0/s1
InChIKeyBJPOUTJDLWKJCE-CIUDSAMLSA-N
XLogP-0.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione (CID 175665092) is (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione is C[C@@H](CCO)[C@@H]1NC(=O)[C@H](CC(C)(C)O)NC1=O.
What is the InChIKey of (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione?
The InChIKey is BJPOUTJDLWKJCE-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(4-5-15)9-11(17)13-8(10(16)14-9)6-12(2,3)18/h7-9,15,18H,4-6H2,1-3H3,(H,13,17)(H,14,16)/t7-,8-,9-/m0/s1.
What are the key properties of (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione has a molecular weight of 258.32 g/mol, XLogP of -0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(2S)-4-hydroxybutan-2-yl]-6-(2-hydroxy-2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 175665092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).