tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate

C27H36N2O4 — CID 134917876

IUPACtert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate
SMILESCC(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C27H36N2O4/c1-19(29-23(18-32-27(29,5)6)21-15-11-8-12-16-21)24(30)28-22(25(31)33-26(2,3)4)17-20-13-9-7-10-14-20/h7-16,19,22-23H,17-18H2,1-6H3,(H,28,30)/t19?,22?,23-/m1/s1
InChIKeyRDFGWKWVXPMKDB-ZUEZHPSSSA-N
MW452.60 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 134917876) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate
PubChem CID134917876
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate
SMILESCC(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C27H36N2O4/c1-19(29-23(18-32-27(29,5)6)21-15-11-8-12-16-21)24(30)28-22(25(31)33-26(2,3)4)17-20-13-9-7-10-14-20/h7-16,19,22-23H,17-18H2,1-6H3,(H,28,30)/t19?,22?,23-/m1/s1
InChIKeyRDFGWKWVXPMKDB-ZUEZHPSSSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate (CID 134917876) is tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate is CC(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is RDFGWKWVXPMKDB-ZUEZHPSSSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19(29-23(18-32-27(29,5)6)21-15-11-8-12-16-21)24(30)28-22(25(31)33-26(2,3)4)17-20-13-9-7-10-14-20/h7-16,19,22-23H,17-18H2,1-6H3,(H,28,30)/t19?,22?,23-/m1/s1.
What are the key properties of tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate?
tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 452.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 134917876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).