(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride

C12H26ClN3O2 — CID 142764625

IUPAC(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride
SMILESCCN1CCN([C@](C)(C(=O)O)C(C)(C)N)CC1.Cl
InChIInChI=1S/C12H25N3O2.ClH/c1-5-14-6-8-15(9-7-14)12(4,10(16)17)11(2,3)13;/h5-9,13H2,1-4H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyYMFCHZGGWZCPFU-UTONKHPSSA-N
MW279.81 g/mol
LogP0.63
Rot. Bonds4

About (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride

(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride (PubChem CID 142764625) has the molecular formula C12H26ClN3O2 and a molecular weight of 279.81 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride
PubChem CID142764625
Molecular FormulaC12H26ClN3O2
Molecular Weight279.81 g/mol
Exact Mass279.17
IUPAC Name(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride
SMILESCCN1CCN([C@](C)(C(=O)O)C(C)(C)N)CC1.Cl
InChIInChI=1S/C12H25N3O2.ClH/c1-5-14-6-8-15(9-7-14)12(4,10(16)17)11(2,3)13;/h5-9,13H2,1-4H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyYMFCHZGGWZCPFU-UTONKHPSSA-N
XLogP0.63
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride (CID 142764625) is (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride is CCN1CCN([C@](C)(C(=O)O)C(C)(C)N)CC1.Cl.
What is the InChIKey of (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride?
The InChIKey is YMFCHZGGWZCPFU-UTONKHPSSA-N. The full InChI is InChI=1S/C12H25N3O2.ClH/c1-5-14-6-8-15(9-7-14)12(4,10(16)17)11(2,3)13;/h5-9,13H2,1-4H3,(H,16,17);1H/t12-;/m1./s1.
What are the key properties of (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride?
(2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(4-ethylpiperazin-1-yl)-2,3-dimethylbutanoic acid;hydrochloride is sourced from PubChem (CID 142764625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).