methyl (2S)-2-(dimethylamino)-3-methylbutanoate

C8H17NO2 — CID 14498343

IUPACmethyl (2S)-2-(dimethylamino)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(9(3)4)8(10)11-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyWCLAWMHDRSCPOK-ZETCQYMHSA-N
MW159.23 g/mol
LogP0.75
Rot. Bonds3

About methyl (2S)-2-(dimethylamino)-3-methylbutanoate

methyl (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 14498343) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)-3-methylbutanoate
PubChem CID14498343
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl (2S)-2-(dimethylamino)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(9(3)4)8(10)11-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyWCLAWMHDRSCPOK-ZETCQYMHSA-N
XLogP0.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

HMBOA hexose
CID 18628337
methyl 1-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 44405693
Methyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 11019600
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
Ethyl 2-(dibutylamino)butanoate
CID 64662668
2-(Diethylamino)butanoic acid ethyl ester
CID 142127
(2S)-3-methyl-2-(trimethylazaniumyl)butanoate
CID 15003841
(1-Carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686
Methyl n-(tert-butoxycarbonyl)-n-methylvalinate
CID 282056
Methyl 2-(dimethylamino)-3-methylbutanoate
CID 14498342
N-Boc-N-methyl-L-valine methyl ester
CID 15655826

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)-3-methylbutanoate (CID 14498343) is methyl (2S)-2-(dimethylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is WCLAWMHDRSCPOK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)7(9(3)4)8(10)11-5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)-3-methylbutanoate?
methyl (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 159.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 14498343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).