ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate

C16H31NO2S — CID 107755679

IUPACethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyAMKGGLVHGDGAGX-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.48
Rot. Bonds10

About ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate

ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (PubChem CID 107755679) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
PubChem CID107755679
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3
InChIKeyAMKGGLVHGDGAGX-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanoate
CID 63921616
2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanamide
CID 63921417
2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoic acid
CID 107771845
ethyl 2-cyclopropyl-3-[methyl(pentan-2-yl)amino]-2-(propylamino)propanoate
CID 63911314
ethyl 2-cyclopropyl-2-(propylamino)-3-thiophen-2-ylsulfanylpropanoate
CID 63915902
3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanamide
CID 63916489
ethyl 2-cyclopropyl-3-(2-methylbutan-2-yloxy)-2-(propylamino)propanoate
CID 63919160
3-butan-2-ylsulfanyl-2-cyclopropyl-2-(propylamino)propanoic acid
CID 63916296
ethyl 2-cyclopropyl-3-[2,2-dimethylpropyl(methyl)amino]-2-(propylamino)propanoate
CID 63911759
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63916082
2-cyclopropyl-3-(2-methylpentoxy)-2-(propylamino)propanamide
CID 103285031

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate (CID 107755679) is ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSC(C)C(C)C)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is AMKGGLVHGDGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-6-10-17-16(14-8-9-14,15(18)19-7-2)11-20-13(5)12(3)4/h12-14,17H,6-11H2,1-5H3.
What are the key properties of ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate?
ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 301.50 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 107755679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).