methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate

C17H23NO7S — CID 142436473

IUPACmethylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
SMILESCC(C)OC(=O)CNC(=O)c1ccccc1.CSC(=O)OCOC(C)=O
InChIInChI=1S/C12H15NO3.C5H8O4S/c1-9(2)16-11(14)8-13-12(15)10-6-4-3-5-7-10;1-4(6)8-3-9-5(7)10-2/h3-7,9H,8H2,1-2H3,(H,13,15);3H2,1-2H3
InChIKeyUUZXENMYLXNLSO-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.37
Rot. Bonds6

About methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate

methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate (PubChem CID 142436473) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate.

Molecular Properties

Compound Namemethylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
PubChem CID142436473
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Namemethylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate
SMILESCC(C)OC(=O)CNC(=O)c1ccccc1.CSC(=O)OCOC(C)=O
InChIInChI=1S/C12H15NO3.C5H8O4S/c1-9(2)16-11(14)8-13-12(15)10-6-4-3-5-7-10;1-4(6)8-3-9-5(7)10-2/h3-7,9H,8H2,1-2H3,(H,13,15);3H2,1-2H3
InChIKeyUUZXENMYLXNLSO-UHFFFAOYSA-N
XLogP2.37
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783196
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7889617
phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
CID 129126874
propan-2-yl 4-(benzamidomethylsulfanyl)butanoate
CID 174352991
[(E)-4-trimethylsilylbut-3-en-2-yl] 2-benzamidoacetate
CID 101221460
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783257
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 2625448
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
sodium;amino 2-benzamidoacetate;hydride
CID 175503094

Frequently Asked Questions

What is the IUPAC name of methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate?
The IUPAC name of methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate (CID 142436473) is methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate.
What is the SMILES notation for methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate?
The canonical SMILES for methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate is CC(C)OC(=O)CNC(=O)c1ccccc1.CSC(=O)OCOC(C)=O.
What is the InChIKey of methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate?
The InChIKey is UUZXENMYLXNLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C5H8O4S/c1-9(2)16-11(14)8-13-12(15)10-6-4-3-5-7-10;1-4(6)8-3-9-5(7)10-2/h3-7,9H,8H2,1-2H3,(H,13,15);3H2,1-2H3.
What are the key properties of methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate?
methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate has a molecular weight of 385.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylcarbonyloxymethyl acetate;propan-2-yl 2-benzamidoacetate is sourced from PubChem (CID 142436473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).