propan-2-yl 2-(2-methylsulfanylethylamino)acetate

C8H17NO2S — CID 63964446

IUPACpropan-2-yl 2-(2-methylsulfanylethylamino)acetate
SMILESCSCCNCC(=O)OC(C)C
InChIInChI=1S/C8H17NO2S/c1-7(2)11-8(10)6-9-4-5-12-3/h7,9H,4-6H2,1-3H3
InChIKeyGMTXASQUMNPZBG-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.89
Rot. Bonds6

About propan-2-yl 2-(2-methylsulfanylethylamino)acetate

propan-2-yl 2-(2-methylsulfanylethylamino)acetate (PubChem CID 63964446) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is propan-2-yl 2-(2-methylsulfanylethylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-methylsulfanylethylamino)acetate
PubChem CID63964446
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namepropan-2-yl 2-(2-methylsulfanylethylamino)acetate
SMILESCSCCNCC(=O)OC(C)C
InChIInChI=1S/C8H17NO2S/c1-7(2)11-8(10)6-9-4-5-12-3/h7,9H,4-6H2,1-3H3
InChIKeyGMTXASQUMNPZBG-UHFFFAOYSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.89
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

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propan-2-yl 2-[3-[methyl(propan-2-yl)amino]propylamino]acetate
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propan-2-yl 2-[2-(2-amino-3-oxopropoxy)ethylamino]acetate
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[(2-oxo-2-propan-2-yloxyethyl)amino]methylphosphonic acid
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propan-2-yl 2-(fluoroamino)acetate
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propan-2-yl 2-[2-[cyclopropyl(methyl)amino]ethylamino]acetate
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2-[(2-methylsulfanylethylamino)methyl]prop-2-enoic acid
CID 103251014
propan-2-yl 2-[[2-(tert-butylamino)-2-oxoethyl]amino]acetate
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propan-2-yl 2-[(3-hydroxycyclobutyl)methylamino]acetate
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propan-2-yl 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-methylsulfanylethylamino)acetate?
The IUPAC name of propan-2-yl 2-(2-methylsulfanylethylamino)acetate (CID 63964446) is propan-2-yl 2-(2-methylsulfanylethylamino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-methylsulfanylethylamino)acetate?
The canonical SMILES for propan-2-yl 2-(2-methylsulfanylethylamino)acetate is CSCCNCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(2-methylsulfanylethylamino)acetate?
The InChIKey is GMTXASQUMNPZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(2)11-8(10)6-9-4-5-12-3/h7,9H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 2-(2-methylsulfanylethylamino)acetate?
propan-2-yl 2-(2-methylsulfanylethylamino)acetate has a molecular weight of 191.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-methylsulfanylethylamino)acetate is sourced from PubChem (CID 63964446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).