(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one

C12H25N3O3S — CID 124683706

IUPAC(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one
SMILESCC[C@@H](C)[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C12H25N3O3S/c1-5-9(2)11(13)12(16)14-6-7-15(10(3)8-14)19(4,17)18/h9-11H,5-8,13H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyIWAIVDUUTRYIAG-OUAUKWLOSA-N
MW291.42 g/mol
LogP-0.15
Rot. Bonds4

About (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one

(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one (PubChem CID 124683706) has the molecular formula C12H25N3O3S and a molecular weight of 291.42 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one
PubChem CID124683706
Molecular FormulaC12H25N3O3S
Molecular Weight291.42 g/mol
Exact Mass291.16
IUPAC Name(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one
SMILESCC[C@@H](C)[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C12H25N3O3S/c1-5-9(2)11(13)12(16)14-6-7-15(10(3)8-14)19(4,17)18/h9-11H,5-8,13H2,1-4H3/t9-,10+,11-/m1/s1
InChIKeyIWAIVDUUTRYIAG-OUAUKWLOSA-N
XLogP-0.15
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

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CID 120874133
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
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(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
CID 103833315
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
N-[[1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 61163603
(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 103833366

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one?
The IUPAC name of (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one (CID 124683706) is (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one.
What is the SMILES notation for (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one?
The canonical SMILES for (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one is CC[C@@H](C)[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1.
What is the InChIKey of (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one?
The InChIKey is IWAIVDUUTRYIAG-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H25N3O3S/c1-5-9(2)11(13)12(16)14-6-7-15(10(3)8-14)19(4,17)18/h9-11H,5-8,13H2,1-4H3/t9-,10+,11-/m1/s1.
What are the key properties of (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one?
(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one has a molecular weight of 291.42 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 124683706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).