methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate

C18H32N2O5S — CID 134945537

IUPACmethyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate
SMILESCCC[C@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@H](C(=O)OC)C[C@H]1C(=O)SCC
InChIInChI=1S/C18H32N2O5S/c1-7-9-18(4,25-6)15(19-11(3)21)14-12(17(23)26-8-2)10-13(20-14)16(22)24-5/h12-15,20H,7-10H2,1-6H3,(H,19,21)/t12-,13+,14-,15-,18+/m1/s1
InChIKeyIWKYZXYAFQFZOW-VTWRMFPLSA-N
MW388.53 g/mol
LogP1.50
Rot. Bonds9

About methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate

methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate (PubChem CID 134945537) has the molecular formula C18H32N2O5S and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate
PubChem CID134945537
Molecular FormulaC18H32N2O5S
Molecular Weight388.53 g/mol
Exact Mass388.20
IUPAC Namemethyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate
SMILESCCC[C@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@H](C(=O)OC)C[C@H]1C(=O)SCC
InChIInChI=1S/C18H32N2O5S/c1-7-9-18(4,25-6)15(19-11(3)21)14-12(17(23)26-8-2)10-13(20-14)16(22)24-5/h12-15,20H,7-10H2,1-6H3,(H,19,21)/t12-,13+,14-,15-,18+/m1/s1
InChIKeyIWKYZXYAFQFZOW-VTWRMFPLSA-N
XLogP1.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate (CID 134945537) is methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate is CCC[C@](C)(OC)[C@H](NC(C)=O)[C@@H]1N[C@H](C(=O)OC)C[C@H]1C(=O)SCC.
What is the InChIKey of methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate?
The InChIKey is IWKYZXYAFQFZOW-VTWRMFPLSA-N. The full InChI is InChI=1S/C18H32N2O5S/c1-7-9-18(4,25-6)15(19-11(3)21)14-12(17(23)26-8-2)10-13(20-14)16(22)24-5/h12-15,20H,7-10H2,1-6H3,(H,19,21)/t12-,13+,14-,15-,18+/m1/s1.
What are the key properties of methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate?
methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate has a molecular weight of 388.53 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-ethylsulfanylcarbonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134945537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).