(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one

C11H23N3O3S — CID 154752127

IUPAC(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C11H23N3O3S/c1-8(2)10(12)11(15)13-5-6-14(9(3)7-13)18(4,16)17/h8-10H,5-7,12H2,1-4H3/t9-,10-/m0/s1
InChIKeyZVVFZOIBEVUSRQ-UWVGGRQHSA-N
MW277.39 g/mol
LogP-0.54
Rot. Bonds3

About (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one (PubChem CID 154752127) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one
PubChem CID154752127
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C11H23N3O3S/c1-8(2)10(12)11(15)13-5-6-14(9(3)7-13)18(4,16)17/h8-10H,5-7,12H2,1-4H3/t9-,10-/m0/s1
InChIKeyZVVFZOIBEVUSRQ-UWVGGRQHSA-N
XLogP-0.54
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one (CID 154752127) is (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is ZVVFZOIBEVUSRQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-8(2)10(12)11(15)13-5-6-14(9(3)7-13)18(4,16)17/h8-10H,5-7,12H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 277.39 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 154752127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).