(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione

C11H20N2O3 — CID 146684494

IUPAC(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCCO)NC1=O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9-11(16)12-8(5-4-6-14)10(15)13-9/h7-9,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)/t7-,8-,9-/m0/s1
InChIKeyPWIAWDVLQXARBI-CIUDSAMLSA-N
MW228.29 g/mol
LogP-0.21
Rot. Bonds5

About (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione

(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione (PubChem CID 146684494) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione
PubChem CID146684494
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCCO)NC1=O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9-11(16)12-8(5-4-6-14)10(15)13-9/h7-9,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)/t7-,8-,9-/m0/s1
InChIKeyPWIAWDVLQXARBI-CIUDSAMLSA-N
XLogP-0.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione (CID 146684494) is (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCO)NC1=O.
What is the InChIKey of (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione?
The InChIKey is PWIAWDVLQXARBI-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7(2)9-11(16)12-8(5-4-6-14)10(15)13-9/h7-9,14H,3-6H2,1-2H3,(H,12,16)(H,13,15)/t7-,8-,9-/m0/s1.
What are the key properties of (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione?
(3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione has a molecular weight of 228.29 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[(2S)-butan-2-yl]-6-(3-hydroxypropyl)piperazine-2,5-dione is sourced from PubChem (CID 146684494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).