(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione

C10H18N2O2S — CID 163112287

IUPAC(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C10H18N2O2S/c1-6(2)8-10(14)11-7(4-5-15-3)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1
InChIKeyPLPBLFIRKVGHBJ-YUMQZZPRSA-N
MW230.33 g/mol
LogP0.38
Rot. Bonds4

About (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione

(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 163112287) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID163112287
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C10H18N2O2S/c1-6(2)8-10(14)11-7(4-5-15-3)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1
InChIKeyPLPBLFIRKVGHBJ-YUMQZZPRSA-N
XLogP0.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Gly-L-Leu-L-Met-NH2
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Cyclo-L-Val-L-Val
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cyclo(L-leucyl-L-methionyl)
CID 14482358

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione (CID 163112287) is (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione is CSCC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is PLPBLFIRKVGHBJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-6(2)8-10(14)11-7(4-5-15-3)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione?
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 230.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 163112287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).