tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate

C28H38N2O4 — CID 135003226

IUPACtert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCc1ccccc1)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O4/c1-20(26(32)34-27(2,3)4)29-25(31)23(18-17-21-13-9-7-10-14-21)30-24(19-33-28(30,5)6)22-15-11-8-12-16-22/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t20-,23-,24-/m0/s1
InChIKeyXFPXOCZTWKIRAC-OYDLWJJNSA-N
MW466.62 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate (PubChem CID 135003226) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate
PubChem CID135003226
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCc1ccccc1)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O4/c1-20(26(32)34-27(2,3)4)29-25(31)23(18-17-21-13-9-7-10-14-21)30-24(19-33-28(30,5)6)22-15-11-8-12-16-22/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t20-,23-,24-/m0/s1
InChIKeyXFPXOCZTWKIRAC-OYDLWJJNSA-N
XLogP4.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate (CID 135003226) is tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCc1ccccc1)N1[C@H](c2ccccc2)COC1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate?
The InChIKey is XFPXOCZTWKIRAC-OYDLWJJNSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-20(26(32)34-27(2,3)4)29-25(31)23(18-17-21-13-9-7-10-14-21)30-24(19-33-28(30,5)6)22-15-11-8-12-16-22/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,31)/t20-,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate has a molecular weight of 466.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylbutanoyl]amino]propanoate is sourced from PubChem (CID 135003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).