ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate

C17H27NO2S — CID 64615868

IUPACethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate
SMILESCCCNC(c1ccccc1)C(CC)SCC(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-4-12-18-17(14-10-8-7-9-11-14)15(5-2)21-13-16(19)20-6-3/h7-11,15,17-18H,4-6,12-13H2,1-3H3
InChIKeyGATGHGRCEFXEKF-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.80
Rot. Bonds10

About ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate

ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate (PubChem CID 64615868) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate
PubChem CID64615868
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate
SMILESCCCNC(c1ccccc1)C(CC)SCC(=O)OCC
InChIInChI=1S/C17H27NO2S/c1-4-12-18-17(14-10-8-7-9-11-14)15(5-2)21-13-16(19)20-6-3/h7-11,15,17-18H,4-6,12-13H2,1-3H3
InChIKeyGATGHGRCEFXEKF-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 64610891
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
CID 64612721
N-ethyl-1-phenyl-2-propylsulfanylbutan-1-amine
CID 64614895
2-(2-methylfuran-3-yl)sulfanyl-1-phenyl-N-propylbutan-1-amine
CID 107784222
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
1-phenyl-N-propyl-2-pyrimidin-2-ylsulfanylbutan-1-amine
CID 64649430
2-butylsulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64609645
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
ethyl 2-(1-phenylpropylamino)acetate
CID 60811471
2-[1-(ethylamino)-1-phenylbutan-2-yl]sulfanylethanol
CID 64615452
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate (CID 64615868) is ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate is CCCNC(c1ccccc1)C(CC)SCC(=O)OCC.
What is the InChIKey of ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate?
The InChIKey is GATGHGRCEFXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-12-18-17(14-10-8-7-9-11-14)15(5-2)21-13-16(19)20-6-3/h7-11,15,17-18H,4-6,12-13H2,1-3H3.
What are the key properties of ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate?
ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate has a molecular weight of 309.48 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-phenyl-1-(propylamino)butan-2-yl]sulfanylacetate is sourced from PubChem (CID 64615868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).