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

C14H29N3O4S2 — CID 119343282

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C14H29N3O4S2/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/t13-/m0/s1
InChIKeyDBJUDRUGYUHPQC-ZDUSSCGKSA-N
MW367.54 g/mol
LogP-0.03
Rot. Bonds9

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

(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one (PubChem CID 119343282) has the molecular formula C14H29N3O4S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one
PubChem CID119343282
Molecular FormulaC14H29N3O4S2
Molecular Weight367.54 g/mol
Exact Mass367.16
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1
InChIInChI=1S/C14H29N3O4S2/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/t13-/m0/s1
InChIKeyDBJUDRUGYUHPQC-ZDUSSCGKSA-N
XLogP-0.03
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 5-0.03
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?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one (CID 119343282) is (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCN(S(=O)(=O)CCOC(C)C)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one?
The InChIKey is DBJUDRUGYUHPQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29N3O4S2/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/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?
(2S)-2-amino-4-methylsulfanyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one has a molecular weight of 367.54 g/mol, XLogP of -0.03, 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 is sourced from PubChem (CID 119343282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).