[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

C12H15NO4S — CID 8550531

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(13)15)17-11(14)7-18-10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,15)/t8-/m0/s1
InChIKeyFETHWCIKITTZFA-QMMMGPOBSA-N
MW269.32 g/mol
LogP1.20
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8550531) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8550531
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)O[C@@H](C)C(N)=O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(13)15)17-11(14)7-18-10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,15)/t8-/m0/s1
InChIKeyFETHWCIKITTZFA-QMMMGPOBSA-N
XLogP1.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550069
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549887
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999004
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8550531) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)O[C@@H](C)C(N)=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is FETHWCIKITTZFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(12(13)15)17-11(14)7-18-10-5-3-9(16-2)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 269.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8550531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).