tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate

C16H24BrNO2S — CID 116686938

IUPACtert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO2S/c1-5-13(18)15(11-6-8-12(17)9-7-11)21-10-14(19)20-16(2,3)4/h6-9,13,15H,5,10,18H2,1-4H3
InChIKeyAZMCOZSZKGNWBA-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate

tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate (PubChem CID 116686938) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
PubChem CID116686938
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrNO2S/c1-5-13(18)15(11-6-8-12(17)9-7-11)21-10-14(19)20-16(2,3)4/h6-9,13,15H,5,10,18H2,1-4H3
InChIKeyAZMCOZSZKGNWBA-UHFFFAOYSA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
CID 116686888
tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 116686935
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
1-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 55015557
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
CID 116686908
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
CID 101043581
tert-butyl 2-[2-(4-bromophenoxy)ethylsulfanyl]acetate
CID 116687437
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate (CID 116686938) is tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate is CCC(N)C(SCC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate?
The InChIKey is AZMCOZSZKGNWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-5-13(18)15(11-6-8-12(17)9-7-11)21-10-14(19)20-16(2,3)4/h6-9,13,15H,5,10,18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate?
tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate has a molecular weight of 374.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate is sourced from PubChem (CID 116686938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).