methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate

C10H21NO2S — CID 18786187

IUPACmethyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCC(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)7-11-9(5-6-14-4)10(12)13-3/h8-9,11H,5-7H2,1-4H3
InChIKeyLYJGBHMMSVPPBL-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate

methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate (PubChem CID 18786187) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate
PubChem CID18786187
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NCC(C)C
InChIInChI=1S/C10H21NO2S/c1-8(2)7-11-9(5-6-14-4)10(12)13-3/h8-9,11H,5-7H2,1-4H3
InChIKeyLYJGBHMMSVPPBL-UHFFFAOYSA-N
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate (CID 18786187) is methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NCC(C)C.
What is the InChIKey of methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate?
The InChIKey is LYJGBHMMSVPPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-8(2)7-11-9(5-6-14-4)10(12)13-3/h8-9,11H,5-7H2,1-4H3.
What are the key properties of methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate?
methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate has a molecular weight of 219.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 18786187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).