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

C17H25NO6S — CID 118369955

IUPACmethyl (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
SMILESCOC(=O)[C@H](CS[C@H]1C2C(=O)OC3CC[C@H](C[C@@H]1C)[C@@]32O)NC(C)=O
InChIInChI=1S/C17H25NO6S/c1-8-6-10-4-5-12-17(10,22)13(16(21)24-12)14(8)25-7-11(15(20)23-3)18-9(2)19/h8,10-14,22H,4-7H2,1-3H3,(H,18,19)/t8-,10+,11-,12?,13?,14+,17+/m0/s1
InChIKeyQXOOJZPKZHXIHX-ZHSRFGJBSA-N
MW371.46 g/mol
LogP0.49
Rot. Bonds5

About 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

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 (PubChem CID 118369955) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118369955
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](CS[C@H]1C2C(=O)OC3CC[C@H](C[C@@H]1C)[C@@]32O)NC(C)=O
InChIInChI=1S/C17H25NO6S/c1-8-6-10-4-5-12-17(10,22)13(16(21)24-12)14(8)25-7-11(15(20)23-3)18-9(2)19/h8,10-14,22H,4-7H2,1-3H3,(H,18,19)/t8-,10+,11-,12?,13?,14+,17+/m0/s1
InChIKeyQXOOJZPKZHXIHX-ZHSRFGJBSA-N
XLogP0.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
methyl 4-[(9-fluoro-11-hydroxy-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undecan-10-yl)sulfanyl]butanoate
CID 123158149
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
methyl 2-acetamido-3-[(2-methylcyclohexyl)amino]propanoate
CID 103235516
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
methyl 2-acetamido-3-(3-hydroxybutan-2-ylsulfanyl)propanoate
CID 107770169
methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
methyl 2-acetamido-3-[(2-methylcycloheptyl)amino]propanoate
CID 103254963
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CS[C@H]1C2C(=O)OC3CC[C@H](C[C@@H]1C)[C@@]32O)NC(C)=O.
What is the InChIKey of 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?
The InChIKey is QXOOJZPKZHXIHX-ZHSRFGJBSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-8-6-10-4-5-12-17(10,22)13(16(21)24-12)14(8)25-7-11(15(20)23-3)18-9(2)19/h8,10-14,22H,4-7H2,1-3H3,(H,18,19)/t8-,10+,11-,12?,13?,14+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 371.46 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118369955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).