[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride

C9H20ClNO3 — CID 122538818

IUPAC[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCOC[C@H](C)OC(=O)C(N)C(C)C.Cl
InChIInChI=1S/C9H19NO3.ClH/c1-6(2)8(10)9(11)13-7(3)5-12-4;/h6-8H,5,10H2,1-4H3;1H/t7-,8?;/m0./s1
InChIKeyPTKWZYAFPOMOOG-JPPWUZRISA-N
MW225.72 g/mol
LogP0.97
Rot. Bonds5

About [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride

[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride (PubChem CID 122538818) has the molecular formula C9H20ClNO3 and a molecular weight of 225.72 g/mol. Its IUPAC name is [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
PubChem CID122538818
Molecular FormulaC9H20ClNO3
Molecular Weight225.72 g/mol
Exact Mass225.11
IUPAC Name[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
SMILESCOC[C@H](C)OC(=O)C(N)C(C)C.Cl
InChIInChI=1S/C9H19NO3.ClH/c1-6(2)8(10)9(11)13-7(3)5-12-4;/h6-8H,5,10H2,1-4H3;1H/t7-,8?;/m0./s1
InChIKeyPTKWZYAFPOMOOG-JPPWUZRISA-N
XLogP0.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride (CID 122538818) is [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride is COC[C@H](C)OC(=O)C(N)C(C)C.Cl.
What is the InChIKey of [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is PTKWZYAFPOMOOG-JPPWUZRISA-N. The full InChI is InChI=1S/C9H19NO3.ClH/c1-6(2)8(10)9(11)13-7(3)5-12-4;/h6-8H,5,10H2,1-4H3;1H/t7-,8?;/m0./s1.
What are the key properties of [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride?
[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 122538818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).