(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one

C14H27N3O2S — CID 61163866

IUPAC(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C14H27N3O2S/c1-20-10-4-13(15)14(18)17-7-5-16(6-8-17)11-12-3-2-9-19-12/h12-13H,2-11,15H2,1H3/t12?,13-/m0/s1
InChIKeyVWLKHLXWOLOXNX-ABLWVSNPSA-N
MW301.46 g/mol
LogP0.39
Rot. Bonds6

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

(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 61163866) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID61163866
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C14H27N3O2S/c1-20-10-4-13(15)14(18)17-7-5-16(6-8-17)11-12-3-2-9-19-12/h12-13H,2-11,15H2,1H3/t12?,13-/m0/s1
InChIKeyVWLKHLXWOLOXNX-ABLWVSNPSA-N
XLogP0.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

4-amino-5-oxo-5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoic acid
CID 64890084
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581
(2S)-2-amino-4-methylsulfanyl-1-[2-(oxolan-2-yl)morpholin-4-yl]butan-1-one
CID 119344999
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
(2S,3S)-2-amino-3-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 61164059
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 103929357
(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 99852577
(2S)-2-methyl-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 94811730
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 95270236
N-butan-2-yl-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113104298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one (CID 61163866) is (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one is CSCC[C@H](N)C(=O)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is VWLKHLXWOLOXNX-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-20-10-4-13(15)14(18)17-7-5-16(6-8-17)11-12-3-2-9-19-12/h12-13H,2-11,15H2,1H3/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one?
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 301.46 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 61163866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).