[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate

C17H22N2O6S — CID 10523959

IUPAC[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate
SMILESCS[C@H]1[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)Nc2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C17H22N2O6S/c1-9(20)18-12-14(15(24-10(2)21)13(22)16(12)26-3)25-17(23)19-11-7-5-4-6-8-11/h4-8,12-16,22H,1-3H3,(H,18,20)(H,19,23)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyXAFKDDKOWZCCIP-CQJMVSDSSA-N
MW382.44 g/mol
LogP1.15
Rot. Bonds5

About [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate

[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate (PubChem CID 10523959) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate
PubChem CID10523959
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate
SMILESCS[C@H]1[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)Nc2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C17H22N2O6S/c1-9(20)18-12-14(15(24-10(2)21)13(22)16(12)26-3)25-17(23)19-11-7-5-4-6-8-11/h4-8,12-16,22H,1-3H3,(H,18,20)(H,19,23)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyXAFKDDKOWZCCIP-CQJMVSDSSA-N
XLogP1.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate
CID 10713940
[(1R,2R,3R,4S,5R,6R)-5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
CID 23229913
[(1S,6R)-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 101433203
[(1S,2R,3R,4R,5R)-3-acetyloxy-4-hydroxy-8-(phenylcarbamoyl)-6-oxa-8-azabicyclo[3.2.1]octan-2-yl] acetate
CID 102319580
(3,5-dimethylcyclohexyl) N-phenylcarbamate
CID 58534443
[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
CID 171126482
cobalt;N-phenylacetamide
CID 158689050
oxetan-3-yl N-phenylcarbamate
CID 54313632
(1-acetyloxy-2-anilino-2-oxoethyl) acetate
CID 177149111
[(1S,3R)-3-(phenylcarbamoyloxy)cyclohexyl] N-phenylcarbamate
CID 139079563
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate?
The IUPAC name of [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate (CID 10523959) is [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate?
The canonical SMILES for [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate is CS[C@H]1[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)Nc2ccccc2)[C@@H]1NC(C)=O.
What is the InChIKey of [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate?
The InChIKey is XAFKDDKOWZCCIP-CQJMVSDSSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-9(20)18-12-14(15(24-10(2)21)13(22)16(12)26-3)25-17(23)19-11-7-5-4-6-8-11/h4-8,12-16,22H,1-3H3,(H,18,20)(H,19,23)/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate?
[(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate has a molecular weight of 382.44 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R)-4-acetamido-2-hydroxy-3-methylsulfanyl-5-(phenylcarbamoyloxy)cyclopentyl] acetate is sourced from PubChem (CID 10523959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).