ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate

C27H29NO7S — CID 54502847

IUPACethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@](CCc1ccccc1)(NC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29NO7S/c1-3-33-25(29)27(19-18-22-10-6-4-7-11-22,28-26(30)34-20-23-12-8-5-9-13-23)35-36(31,32)24-16-14-21(2)15-17-24/h4-17H,3,18-20H2,1-2H3,(H,28,30)/t27-/m1/s1
InChIKeyYDQOWAMUEHUVPJ-HHHXNRCGSA-N
MW511.60 g/mol
LogP4.52
Rot. Bonds11

About ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate

ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54502847) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID54502847
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Nameethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@](CCc1ccccc1)(NC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29NO7S/c1-3-33-25(29)27(19-18-22-10-6-4-7-11-22,28-26(30)34-20-23-12-8-5-9-13-23)35-36(31,32)24-16-14-21(2)15-17-24/h4-17H,3,18-20H2,1-2H3,(H,28,30)/t27-/m1/s1
InChIKeyYDQOWAMUEHUVPJ-HHHXNRCGSA-N
XLogP4.52
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate (CID 54502847) is ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)[C@](CCc1ccccc1)(NC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is YDQOWAMUEHUVPJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-3-33-25(29)27(19-18-22-10-6-4-7-11-22,28-26(30)34-20-23-12-8-5-9-13-23)35-36(31,32)24-16-14-21(2)15-17-24/h4-17H,3,18-20H2,1-2H3,(H,28,30)/t27-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate?
ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 511.60 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-methylphenyl)sulfonyloxy-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54502847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).