(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one

C12H25N3O — CID 103833366

IUPAC(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(C)CC1C
InChIInChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)8-10(15)3/h9-11H,5-8,13H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyAGVOFGJOZDXFDY-JRUYECLLSA-N
MW227.35 g/mol
LogP0.52
Rot. Bonds3

About (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one (PubChem CID 103833366) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
PubChem CID103833366
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCN(C)CC1C
InChIInChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)8-10(15)3/h9-11H,5-8,13H2,1-4H3/t9-,10?,11-/m0/s1
InChIKeyAGVOFGJOZDXFDY-JRUYECLLSA-N
XLogP0.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2,4-dimethylpiperazin-1-yl)propan-1-one
CID 103814595
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)pentan-1-one
CID 103814592
3-amino-4-(2,4-dimethylpiperazin-1-yl)-4-oxobutanamide
CID 103827811
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
(2S)-2-amino-1-(2,5-dimethylmorpholin-4-yl)-3-methylpentan-1-one
CID 61172286
1-[(2S)-2-amino-3-methylpentanoyl]-6-methylpiperidine-3-carboxamide
CID 61173936
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2,4-dimethylpiperazine-1-carboxylic acid;hydrochloride
CID 146446814
2-[1-[(2S,3S)-2-amino-3-methylpentanoyl]azetidin-3-yl]acetic acid
CID 64605406
(2R)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-2-phenylethanone
CID 103814599
2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 103814570
2-amino-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-3-methylpentan-1-one
CID 81203652

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one (CID 103833366) is (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCN(C)CC1C.
What is the InChIKey of (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The InChIKey is AGVOFGJOZDXFDY-JRUYECLLSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)8-10(15)3/h9-11H,5-8,13H2,1-4H3/t9-,10?,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 103833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).