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

C17H22N2O5S — CID 10713940

IUPAC[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate
SMILESCS[C@@H]1[C@@H](NC(C)=O)[C@@H](OC(=O)Nc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C17H22N2O5S/c1-10(20)18-15-13(9-14(16(15)25-3)23-11(2)21)24-17(22)19-12-7-5-4-6-8-12/h4-8,13-16H,9H2,1-3H3,(H,18,20)(H,19,22)/t13-,14+,15-,16-/m0/s1
InChIKeyCEMKGRJERPCNQL-FZKCQIBNSA-N
MW366.44 g/mol
LogP2.18
Rot. Bonds5

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

[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate (PubChem CID 10713940) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate
PubChem CID10713940
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate
SMILESCS[C@@H]1[C@@H](NC(C)=O)[C@@H](OC(=O)Nc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C17H22N2O5S/c1-10(20)18-15-13(9-14(16(15)25-3)23-11(2)21)24-17(22)19-12-7-5-4-6-8-12/h4-8,13-16H,9H2,1-3H3,(H,18,20)(H,19,22)/t13-,14+,15-,16-/m0/s1
InChIKeyCEMKGRJERPCNQL-FZKCQIBNSA-N
XLogP2.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate?
The IUPAC name of [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate (CID 10713940) is [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate?
The canonical SMILES for [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate is CS[C@@H]1[C@@H](NC(C)=O)[C@@H](OC(=O)Nc2ccccc2)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate?
The InChIKey is CEMKGRJERPCNQL-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10(20)18-15-13(9-14(16(15)25-3)23-11(2)21)24-17(22)19-12-7-5-4-6-8-12/h4-8,13-16H,9H2,1-3H3,(H,18,20)(H,19,22)/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate?
[(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate has a molecular weight of 366.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-acetamido-2-methylsulfanyl-4-(phenylcarbamoyloxy)cyclopentyl] acetate is sourced from PubChem (CID 10713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).