tert-butyl 3-(4-methylsulfanylbutylamino)propanoate

C12H25NO2S — CID 103264069

IUPACtert-butyl 3-(4-methylsulfanylbutylamino)propanoate
SMILESCSCCCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-12(2,3)15-11(14)7-9-13-8-5-6-10-16-4/h13H,5-10H2,1-4H3
InChIKeyQUJZPKHZIBIVIP-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl 3-(4-methylsulfanylbutylamino)propanoate

tert-butyl 3-(4-methylsulfanylbutylamino)propanoate (PubChem CID 103264069) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is tert-butyl 3-(4-methylsulfanylbutylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylsulfanylbutylamino)propanoate
PubChem CID103264069
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 3-(4-methylsulfanylbutylamino)propanoate
SMILESCSCCCCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-12(2,3)15-11(14)7-9-13-8-5-6-10-16-4/h13H,5-10H2,1-4H3
InChIKeyQUJZPKHZIBIVIP-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl N-(4-methylsulfanylbutylamino)carbamate
CID 107237275
tert-butyl 3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylsulfanylbutylamino)propanoate?
The IUPAC name of tert-butyl 3-(4-methylsulfanylbutylamino)propanoate (CID 103264069) is tert-butyl 3-(4-methylsulfanylbutylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methylsulfanylbutylamino)propanoate?
The canonical SMILES for tert-butyl 3-(4-methylsulfanylbutylamino)propanoate is CSCCCCNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(4-methylsulfanylbutylamino)propanoate?
The InChIKey is QUJZPKHZIBIVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-12(2,3)15-11(14)7-9-13-8-5-6-10-16-4/h13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methylsulfanylbutylamino)propanoate?
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate has a molecular weight of 247.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylsulfanylbutylamino)propanoate is sourced from PubChem (CID 103264069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).