4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one

C11H21N3O2S — CID 55218249

IUPAC4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCSCC[C@H](N)C(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C11H21N3O2S/c1-11(2)10(16)13-5-6-14(11)9(15)8(12)4-7-17-3/h8H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1
InChIKeyKTOOZBQWIFIMJU-QMMMGPOBSA-N
MW259.37 g/mol
LogP-0.20
Rot. Bonds4

About 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one

4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 55218249) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID55218249
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCSCC[C@H](N)C(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C11H21N3O2S/c1-11(2)10(16)13-5-6-14(11)9(15)8(12)4-7-17-3/h8H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1
InChIKeyKTOOZBQWIFIMJU-QMMMGPOBSA-N
XLogP-0.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one (CID 55218249) is 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one is CSCC[C@H](N)C(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is KTOOZBQWIFIMJU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-11(2)10(16)13-5-6-14(11)9(15)8(12)4-7-17-3/h8H,4-7,12H2,1-3H3,(H,13,16)/t8-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one?
4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 259.37 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 55218249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).