(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one

C12H25N3O4S — CID 119343270

IUPAC(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-14(5-7-15)12(16)11(3)13/h10-11H,4-9,13H2,1-3H3/t11-/m0/s1
InChIKeyWWGXQLSRZCIFFB-NSHDSACASA-N
MW307.42 g/mol
LogP-0.77
Rot. Bonds6

About (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 119343270) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID119343270
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Name(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@H](C)N)CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-14(5-7-15)12(16)11(3)13/h10-11H,4-9,13H2,1-3H3/t11-/m0/s1
InChIKeyWWGXQLSRZCIFFB-NSHDSACASA-N
XLogP-0.77
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one (CID 119343270) is (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one is CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@H](C)N)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is WWGXQLSRZCIFFB-NSHDSACASA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-14(5-7-15)12(16)11(3)13/h10-11H,4-9,13H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 307.42 g/mol, XLogP of -0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 119343270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).