methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate

C11H23NO2S — CID 64613726

IUPACmethyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
SMILESCCCNC(C)C(C)SCCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-5-7-12-9(2)10(3)15-8-6-11(13)14-4/h9-10,12H,5-8H2,1-4H3
InChIKeyLYVUXQYKEJWQTA-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.06
Rot. Bonds8

About methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate

methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate (PubChem CID 64613726) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
PubChem CID64613726
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate
SMILESCCCNC(C)C(C)SCCC(=O)OC
InChIInChI=1S/C11H23NO2S/c1-5-7-12-9(2)10(3)15-8-6-11(13)14-4/h9-10,12H,5-8H2,1-4H3
InChIKeyLYVUXQYKEJWQTA-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
CID 64610248
methyl 3-(3-methylpentan-2-ylamino)propanoate
CID 43139672
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
2-methyl-3-[3-(propylamino)butan-2-ylsulfanyl]propan-1-ol
CID 66102569
methyl 3-(4-hydrazinyl-4-oxobutan-2-yl)sulfanylpropanoate
CID 63582149
methyl 2-[3-(propylamino)butan-2-ylsulfonyl]acetate
CID 64675960
methyl 3-(1-amino-2,2-dimethylpropyl)sulfanylpropanoate
CID 169211921
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-[2-(pentan-3-ylamino)ethylsulfanyl]propanoate
CID 115720151
methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218547
3-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 64632853
methyl 3-(1-hydrazinyl-1-oxobutan-2-yl)sulfanylpropanoate
CID 63580664

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate?
The IUPAC name of methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate (CID 64613726) is methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate is CCCNC(C)C(C)SCCC(=O)OC.
What is the InChIKey of methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate?
The InChIKey is LYVUXQYKEJWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-5-7-12-9(2)10(3)15-8-6-11(13)14-4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate?
methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate has a molecular weight of 233.38 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(propylamino)butan-2-ylsulfanyl]propanoate is sourced from PubChem (CID 64613726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).