methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride

C7H15ClFNO2 — CID 141482288

IUPACmethyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(F)(C[C@H](N)C(=O)OC)C([2H])([2H])[2H]
InChIInChI=1S/C7H14FNO2.ClH/c1-7(2,8)4-5(9)6(10)11-3;/h5H,4,9H2,1-3H3;1H/t5-;/m0./s1/i1D3,2D3;
InChIKeySFDDRKOTFCCUIA-YIUVPUIYSA-N
MW205.69 g/mol
LogP1.05
Rot. Bonds5

About methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride

methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride (PubChem CID 141482288) has the molecular formula C7H15ClFNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride
PubChem CID141482288
Molecular FormulaC7H15ClFNO2
Molecular Weight205.69 g/mol
Exact Mass205.12
IUPAC Namemethyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride
SMILESCl.[2H]C([2H])([2H])C(F)(C[C@H](N)C(=O)OC)C([2H])([2H])[2H]
InChIInChI=1S/C7H14FNO2.ClH/c1-7(2,8)4-5(9)6(10)11-3;/h5H,4,9H2,1-3H3;1H/t5-;/m0./s1/i1D3,2D3;
InChIKeySFDDRKOTFCCUIA-YIUVPUIYSA-N
XLogP1.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl (2S)-2-amino-3-(trideuteriomethoxy)propanoate
CID 170585123
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098
ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate;hydrochloride
CID 71743234
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride (CID 141482288) is methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride is Cl.[2H]C([2H])([2H])C(F)(C[C@H](N)C(=O)OC)C([2H])([2H])[2H].
What is the InChIKey of methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride?
The InChIKey is SFDDRKOTFCCUIA-YIUVPUIYSA-N. The full InChI is InChI=1S/C7H14FNO2.ClH/c1-7(2,8)4-5(9)6(10)11-3;/h5H,4,9H2,1-3H3;1H/t5-;/m0./s1/i1D3,2D3;.
What are the key properties of methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride?
methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride has a molecular weight of 205.69 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5,5,5-trideuterio-4-fluoro-4-(trideuteriomethyl)pentanoate;hydrochloride is sourced from PubChem (CID 141482288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).