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

C14H30ClN3O4S2 — CID 119343281

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl
InChIInChI=1S/C14H29N3O4S2.ClH/c1-12(2)21-9-11-23(19,20)17-7-5-16(6-8-17)14(18)13(15)4-10-22-3;/h12-13H,4-11,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyCPPOYZFLQNXILQ-ZOWNYOTGSA-N
MW404.00 g/mol
LogP0.39
Rot. Bonds9

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

(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119343281) has the molecular formula C14H30ClN3O4S2 and a molecular weight of 404.00 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119343281
Molecular FormulaC14H30ClN3O4S2
Molecular Weight404.00 g/mol
Exact Mass403.14
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl
InChIInChI=1S/C14H29N3O4S2.ClH/c1-12(2)21-9-11-23(19,20)17-7-5-16(6-8-17)14(18)13(15)4-10-22-3;/h12-13H,4-11,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyCPPOYZFLQNXILQ-ZOWNYOTGSA-N
XLogP0.39
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.00
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride (CID 119343281) is (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is CPPOYZFLQNXILQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H29N3O4S2.ClH/c1-12(2)21-9-11-23(19,20)17-7-5-16(6-8-17)14(18)13(15)4-10-22-3;/h12-13H,4-11,15H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 404.00 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119343281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).