(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride

C15H32ClN3O4S — CID 119818068

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C15H31N3O4S.ClH/c1-12(2)22-10-11-23(20,21)18-8-6-17(7-9-18)14(19)13(16)15(3,4)5;/h12-13H,6-11,16H2,1-5H3;1H/t13-;/m1./s1
InChIKeyKARCKPCJZSSFFS-BTQNPOSSSA-N
MW385.96 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride

(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119818068) has the molecular formula C15H32ClN3O4S and a molecular weight of 385.96 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119818068
Molecular FormulaC15H32ClN3O4S
Molecular Weight385.96 g/mol
Exact Mass385.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C15H31N3O4S.ClH/c1-12(2)22-10-11-23(20,21)18-8-6-17(7-9-18)14(19)13(16)15(3,4)5;/h12-13H,6-11,16H2,1-5H3;1H/t13-;/m1./s1
InChIKeyKARCKPCJZSSFFS-BTQNPOSSSA-N
XLogP0.68
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 61164937
2-Amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 76895046
3-Ethyl-4-(2-propan-2-yloxyethylsulfonyl)piperazin-2-one
CID 79594654
(2R)-2-amino-3,3-dimethyl-1-(4-propylsulfonylpiperazin-1-yl)butan-1-one
CID 103929329
N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]ethanesulfonamide
CID 110348789
N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]propane-1-sulfonamide
CID 110348790
N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]butane-1-sulfonamide
CID 110348791
(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343269
(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one
CID 119343270
2-Amino-2-methyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343271
(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119343281
(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one
CID 119343282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 119818068) is (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is CC(C)OCCS(=O)(=O)N1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is KARCKPCJZSSFFS-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H31N3O4S.ClH/c1-12(2)22-10-11-23(20,21)18-8-6-17(7-9-18)14(19)13(16)15(3,4)5;/h12-13H,6-11,16H2,1-5H3;1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 385.96 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119818068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).