ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate

C18H27NO6S — CID 118369927

IUPACethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](CS[C@H]1C2C(=O)O[C@@H]3CC[C@H](C[C@@H]1C)[C@]23O)NC(C)=O
InChIInChI=1S/C18H27NO6S/c1-4-24-16(21)12(19-10(3)20)8-26-15-9(2)7-11-5-6-13-18(11,23)14(15)17(22)25-13/h9,11-15,23H,4-8H2,1-3H3,(H,19,20)/t9-,11+,12-,13+,14?,15+,18+/m0/s1
InChIKeyYZKIYNGFRIOXAA-MZDMZOOCSA-N
MW385.48 g/mol
LogP0.88
Rot. Bonds6

About ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate

ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate (PubChem CID 118369927) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
PubChem CID118369927
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nameethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](CS[C@H]1C2C(=O)O[C@@H]3CC[C@H](C[C@@H]1C)[C@]23O)NC(C)=O
InChIInChI=1S/C18H27NO6S/c1-4-24-16(21)12(19-10(3)20)8-26-15-9(2)7-11-5-6-13-18(11,23)14(15)17(22)25-13/h9,11-15,23H,4-8H2,1-3H3,(H,19,20)/t9-,11+,12-,13+,14?,15+,18+/m0/s1
InChIKeyYZKIYNGFRIOXAA-MZDMZOOCSA-N
XLogP0.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate 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 (2R)-2-acetamido-3-[[(7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate
CID 118369955
2-amino-3-[(11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]propanoic acid
CID 123997692
ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
CID 118067296
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate
CID 123158149
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethyl (2R)-2-acetamido-3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 170627605
trans-ethyl (1R,2R)-2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
CID 57187213
propyl (2R)-2-acetamido-3-hydroxysulfanylpropanoate
CID 177062957
2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate (CID 118369927) is ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate is CCOC(=O)[C@H](CS[C@H]1C2C(=O)O[C@@H]3CC[C@H](C[C@@H]1C)[C@]23O)NC(C)=O.
What is the InChIKey of ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate?
The InChIKey is YZKIYNGFRIOXAA-MZDMZOOCSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-4-24-16(21)12(19-10(3)20)8-26-15-9(2)7-11-5-6-13-18(11,23)14(15)17(22)25-13/h9,11-15,23H,4-8H2,1-3H3,(H,19,20)/t9-,11+,12-,13+,14?,15+,18+/m0/s1.
What are the key properties of ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate?
ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate has a molecular weight of 385.48 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-3-[[(4R,7R,9S,10R,11S)-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl]sulfanyl]propanoate is sourced from PubChem (CID 118369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).