tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate

C12H25NO2S — CID 103265875

IUPACtert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
SMILESCSCCC(C)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-10(7-9-16-5)13-8-6-11(14)15-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyAQEGXICMYRAVRG-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate

tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate (PubChem CID 103265875) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
PubChem CID103265875
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
SMILESCSCCC(C)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-10(7-9-16-5)13-8-6-11(14)15-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyAQEGXICMYRAVRG-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pentan-2-ylamino)propanoate
CID 46318488
tert-butyl 3-[4-(dimethylamino)butan-2-ylamino]propanoate
CID 104864475
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046
tert-butyl 3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]propanoate
CID 94133522
tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442740
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl N-[2-(4-methylsulfanylbutan-2-ylamino)propyl]carbamate
CID 103390979
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140
tert-butyl 3-[(3-hydroxy-2-methylbutan-2-yl)amino]propanoate
CID 103266680
tert-butyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]propanoate
CID 103268735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The IUPAC name of tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate (CID 103265875) is tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The canonical SMILES for tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate is CSCCC(C)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate?
The InChIKey is AQEGXICMYRAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-10(7-9-16-5)13-8-6-11(14)15-12(2,3)4/h10,13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate?
tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate has a molecular weight of 247.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate is sourced from PubChem (CID 103265875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).