(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione

C12H23N3O2 — CID 57393165

IUPAC(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C12H23N3O2/c1-8(2)7-10-12(17)14-9(11(16)15-10)5-3-4-6-13/h8-10H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyCWFHBXSYJWIDIY-UWVGGRQHSA-N
MW241.33 g/mol
LogP0.14
Rot. Bonds6

About (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione

(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 57393165) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID57393165
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C12H23N3O2/c1-8(2)7-10-12(17)14-9(11(16)15-10)5-3-4-6-13/h8-10H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyCWFHBXSYJWIDIY-UWVGGRQHSA-N
XLogP0.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 57393165) is (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is CWFHBXSYJWIDIY-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-8(2)7-10-12(17)14-9(11(16)15-10)5-3-4-6-13/h8-10H,3-7,13H2,1-2H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 241.33 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(4-aminobutyl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 57393165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).