diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate

C29H34N2O6S — CID 71204335

IUPACdiethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2ccc(-c3coc(C(C)C)n3)cc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C29H34N2O6S/c1-6-35-27(33)29(31-20(5)32,28(34)36-7-2)17-16-21-8-12-23(13-9-21)38-24-14-10-22(11-15-24)25-18-37-26(30-25)19(3)4/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,31,32)
InChIKeyULKUHUVFANTNPG-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.55
Rot. Bonds12

About diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate (PubChem CID 71204335) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate
PubChem CID71204335
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Namediethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2ccc(-c3coc(C(C)C)n3)cc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C29H34N2O6S/c1-6-35-27(33)29(31-20(5)32,28(34)36-7-2)17-16-21-8-12-23(13-9-21)38-24-14-10-22(11-15-24)25-18-37-26(30-25)19(3)4/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,31,32)
InChIKeyULKUHUVFANTNPG-UHFFFAOYSA-N
XLogP5.55
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate (CID 71204335) is diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(Sc2ccc(-c3coc(C(C)C)n3)cc2)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The InChIKey is ULKUHUVFANTNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-6-35-27(33)29(31-20(5)32,28(34)36-7-2)17-16-21-8-12-23(13-9-21)38-24-14-10-22(11-15-24)25-18-37-26(30-25)19(3)4/h8-15,18-19H,6-7,16-17H2,1-5H3,(H,31,32).
What are the key properties of diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate has a molecular weight of 538.67 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate is sourced from PubChem (CID 71204335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).