methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate

C21H26N2O8S — CID 167027295

IUPACmethyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate
SMILESCOC(=O)C(CSC1CC(=O)C(NC(=O)c2ccccc2)OC1COC(C)=O)NC(C)=O
InChIInChI=1S/C21H26N2O8S/c1-12(24)22-15(21(28)29-3)11-32-18-9-16(26)20(31-17(18)10-30-13(2)25)23-19(27)14-7-5-4-6-8-14/h4-8,15,17-18,20H,9-11H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyHEVZMYGKOIWOHL-UHFFFAOYSA-N
MW466.51 g/mol
LogP0.44
Rot. Bonds9

About methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate

methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate (PubChem CID 167027295) has the molecular formula C21H26N2O8S and a molecular weight of 466.51 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate
PubChem CID167027295
Molecular FormulaC21H26N2O8S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Namemethyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate
SMILESCOC(=O)C(CSC1CC(=O)C(NC(=O)c2ccccc2)OC1COC(C)=O)NC(C)=O
InChIInChI=1S/C21H26N2O8S/c1-12(24)22-15(21(28)29-3)11-32-18-9-16(26)20(31-17(18)10-30-13(2)25)23-19(27)14-7-5-4-6-8-14/h4-8,15,17-18,20H,9-11H2,1-3H3,(H,22,24)(H,23,27)
InChIKeyHEVZMYGKOIWOHL-UHFFFAOYSA-N
XLogP0.44
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate
CID 164745320
[(2R,6R)-6-(1,3-benzodioxole-5-carbonylamino)-3-(furan-2-ylmethylsulfanyl)-5-oxooxan-2-yl]methyl acetate
CID 177379815
methyl (2R)-2-benzamido-3-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-methyloxan-2-yl]sulfanylpropanoate
CID 165012869
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102416474
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate (CID 167027295) is methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate is COC(=O)C(CSC1CC(=O)C(NC(=O)c2ccccc2)OC1COC(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate?
The InChIKey is HEVZMYGKOIWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8S/c1-12(24)22-15(21(28)29-3)11-32-18-9-16(26)20(31-17(18)10-30-13(2)25)23-19(27)14-7-5-4-6-8-14/h4-8,15,17-18,20H,9-11H2,1-3H3,(H,22,24)(H,23,27).
What are the key properties of methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate?
methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate has a molecular weight of 466.51 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-(acetyloxymethyl)-6-benzamido-5-oxooxan-3-yl]sulfanylpropanoate is sourced from PubChem (CID 167027295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).