methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate

C10H21NO2S — CID 112692200

IUPACmethyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(C)CSC
InChIInChI=1S/C10H21NO2S/c1-9(8-14-4)11(2)7-5-6-10(12)13-3/h9H,5-8H2,1-4H3
InChIKeyPPGQKWIXYWSSIG-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.62
Rot. Bonds7

About methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate

methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate (PubChem CID 112692200) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate
PubChem CID112692200
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Namemethyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(C)CSC
InChIInChI=1S/C10H21NO2S/c1-9(8-14-4)11(2)7-5-6-10(12)13-3/h9H,5-8H2,1-4H3
InChIKeyPPGQKWIXYWSSIG-UHFFFAOYSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[1-aminopropan-2-yl(methyl)amino]butanoate
CID 63382982
2-[(4-methoxy-4-oxobutyl)-methylamino]butanoic acid
CID 64661402
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582
4-[methyl(1-methylsulfanylpropan-2-yl)amino]butan-2-one
CID 112702867
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-phenylbutan-1-one
CID 112662103
methyl 3-[methyl(pentan-2-yl)amino]propanoate
CID 43430775
N-(4-aminophenyl)-4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanamide
CID 115985414
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 4-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoate
CID 62013457
methyl 4-[2-[methyl(propan-2-yl)amino]ethylamino]butanoate
CID 62640130
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
methyl 4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]butanoate
CID 55010482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate (CID 112692200) is methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate is COC(=O)CCCN(C)C(C)CSC.
What is the InChIKey of methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate?
The InChIKey is PPGQKWIXYWSSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(8-14-4)11(2)7-5-6-10(12)13-3/h9H,5-8H2,1-4H3.
What are the key properties of methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate?
methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate has a molecular weight of 219.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate is sourced from PubChem (CID 112692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).