tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate

C31H30N2O5S — CID 11156992

IUPACtert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O5S/c1-31(2,3)37-30(34)28(33-29(23-13-7-4-8-14-23)24-15-9-5-10-16-24)21-25-19-20-26(22-32-25)38-39(35,36)27-17-11-6-12-18-27/h4-20,22,28H,21H2,1-3H3/t28-/m0/s1
InChIKeyDCSUABRFTVXQMY-NDEPHWFRSA-N
MW542.66 g/mol
LogP5.64
Rot. Bonds9

About tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate

tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate (PubChem CID 11156992) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
PubChem CID11156992
Molecular FormulaC31H30N2O5S
Molecular Weight542.66 g/mol
Exact Mass542.19
IUPAC Nametert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O5S/c1-31(2,3)37-30(34)28(33-29(23-13-7-4-8-14-23)24-15-9-5-10-16-24)21-25-19-20-26(22-32-25)38-39(35,36)27-17-11-6-12-18-27/h4-20,22,28H,21H2,1-3H3/t28-/m0/s1
InChIKeyDCSUABRFTVXQMY-NDEPHWFRSA-N
XLogP5.64
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate (CID 11156992) is tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cn1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
The InChIKey is DCSUABRFTVXQMY-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-31(2,3)37-30(34)28(33-29(23-13-7-4-8-14-23)24-15-9-5-10-16-24)21-25-19-20-26(22-32-25)38-39(35,36)27-17-11-6-12-18-27/h4-20,22,28H,21H2,1-3H3/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate?
tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate has a molecular weight of 542.66 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[5-(benzenesulfonyloxy)-2-pyridinyl]-2-(benzhydrylideneamino)propanoate is sourced from PubChem (CID 11156992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).