tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate

C12H25NO2S — CID 54147463

IUPACtert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
SMILESCC(C)C[C@H](N)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)6-10(13)7-16-8-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1
InChIKeyOFKBLDBHJHWFRL-JTQLQIEISA-N
MW247.40 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate

tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate (PubChem CID 54147463) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
PubChem CID54147463
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
SMILESCC(C)C[C@H](N)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO2S/c1-9(2)6-10(13)7-16-8-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1
InChIKeyOFKBLDBHJHWFRL-JTQLQIEISA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
CID 116688074
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
tert-butyl 2-(1-aminopropan-2-ylsulfanyl)acetate
CID 66244144
tert-butyl 2-[2-amino-2-(3-methylphenyl)ethyl]sulfanylacetate
CID 116687910
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid
CID 88688547
methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
CID 155368881
trifluoro-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]boranuide
CID 116687725
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate (CID 54147463) is tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate is CC(C)C[C@H](N)CSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate?
The InChIKey is OFKBLDBHJHWFRL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(2)6-10(13)7-16-8-11(14)15-12(3,4)5/h9-10H,6-8,13H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate?
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate has a molecular weight of 247.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate is sourced from PubChem (CID 54147463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).