tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate

C17H27NO2S — CID 116686935

IUPACtert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C17H27NO2S/c1-6-14(18)16(13-10-8-7-9-12(13)2)21-11-15(19)20-17(3,4)5/h7-10,14,16H,6,11,18H2,1-5H3
InChIKeyBGJXMOOPDWCXOH-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.85
Rot. Bonds6

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

tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate (PubChem CID 116686935) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
PubChem CID116686935
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nametert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C17H27NO2S/c1-6-14(18)16(13-10-8-7-9-12(13)2)21-11-15(19)20-17(3,4)5/h7-10,14,16H,6,11,18H2,1-5H3
InChIKeyBGJXMOOPDWCXOH-UHFFFAOYSA-N
XLogP3.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 55019062
tert-butyl 2-[2-amino-1-(4-bromophenyl)butyl]sulfanylacetate
CID 116686938
tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
CID 116686888
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
CID 116686908
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
tert-butyl 2-[1-(2-methylphenyl)ethylamino]acetate
CID 60679878
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
tert-butyl 2-(1-aminopropan-2-ylsulfanyl)acetate
CID 66244144
4-O-tert-butyl 1-O-[(2R,3S)-3-(2-methylphenyl)butan-2-yl] (2S)-2-propan-2-ylbutanedioate
CID 161322708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate (CID 116686935) is tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate is CCC(N)C(SCC(=O)OC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The InChIKey is BGJXMOOPDWCXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-6-14(18)16(13-10-8-7-9-12(13)2)21-11-15(19)20-17(3,4)5/h7-10,14,16H,6,11,18H2,1-5H3.
What are the key properties of tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate has a molecular weight of 309.48 g/mol, XLogP of 3.85, 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-(2-methylphenyl)butyl]sulfanylacetate is sourced from PubChem (CID 116686935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).