ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate

C13H27NO2S — CID 107755810

IUPACethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
SMILESCCNC(CCSC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-6-14-12(13(15)16-7-2)8-9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyDZWJWQZBRMKWRX-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.70
Rot. Bonds9

About ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate

ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate (PubChem CID 107755810) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
PubChem CID107755810
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
SMILESCCNC(CCSC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO2S/c1-6-14-12(13(15)16-7-2)8-9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3
InChIKeyDZWJWQZBRMKWRX-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755655
ethyl 2-(ethylamino)-4-methoxybutanoate
CID 63041386
ethyl 4-(dimethylamino)-2-(ethylamino)butanoate
CID 63028800
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-(ethylamino)-4-[pentyl(propan-2-yl)amino]butanoate
CID 63054301
4-butan-2-ylsulfanyl-2-(ethylamino)butanamide
CID 63033750
ethyl 2-(ethylamino)-4-(1,3-oxazol-2-ylsulfanyl)butanoate
CID 106925058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate (CID 107755810) is ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate is CCNC(CCSC(C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate?
The InChIKey is DZWJWQZBRMKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-6-14-12(13(15)16-7-2)8-9-17-11(5)10(3)4/h10-12,14H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate?
ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate has a molecular weight of 261.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate is sourced from PubChem (CID 107755810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).