tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate

C31H32N2O5 — CID 14506177

IUPACtert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-29(35)24(19-21-13-7-4-8-14-21)32-26(23-17-11-6-12-18-23)27(28(32)34)33-25(20-37-30(33)36)22-15-9-5-10-16-22/h4-18,24-27H,19-20H2,1-3H3/t24-,25+,26+,27-/m0/s1
InChIKeyBJWFTZIZSSGHHC-YAOOYPAMSA-N
MW512.61 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate

tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate (PubChem CID 14506177) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate
PubChem CID14506177
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Nametert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H32N2O5/c1-31(2,3)38-29(35)24(19-21-13-7-4-8-14-21)32-26(23-17-11-6-12-18-23)27(28(32)34)33-25(20-37-30(33)36)22-15-9-5-10-16-22/h4-18,24-27H,19-20H2,1-3H3/t24-,25+,26+,27-/m0/s1
InChIKeyBJWFTZIZSSGHHC-YAOOYPAMSA-N
XLogP5.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl 2-(2-methyl-1,3-dioxolan-2-yl)-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetate
CID 14306032
benzyl 4,4-dimethyl-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428416
benzyl 2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetate
CID 44428418
benzyl 3-hydroxy-4,4-dimethyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428419
(S)-benzyl 4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanoate
CID 44428420
N-benzyl-2-(2-methyl-1,3-dioxolan-2-yl)-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)acetamide
CID 44428424
(S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428425
(S)-3-((3S,4R)-1-((S)-4-methyl-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428426
(S)-N-benzyl-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428427
(S)-N-(3-(trifluoromethyl)benzyl)-4-methyl-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428430
(S)-3-((3S,4R)-1-(4,4-dimethyl-1,3-dioxo-1-(4-(2-(piperidin-1-yl)ethyl)piperidin-1-yl)pentan-2-yl)-2-oxo-4-((E)-styryl)azetidin-3-yl)-4-phenyloxazolidin-2-one
CID 44428432
benzyl 4,4-dimethyl-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-phenethylazetidin-1-yl)pentanoate
CID 44428413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate (CID 14506177) is tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate?
The InChIKey is BJWFTZIZSSGHHC-YAOOYPAMSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-31(2,3)38-29(35)24(19-21-13-7-4-8-14-21)32-26(23-17-11-6-12-18-23)27(28(32)34)33-25(20-37-30(33)36)22-15-9-5-10-16-22/h4-18,24-27H,19-20H2,1-3H3/t24-,25+,26+,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate?
tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate has a molecular weight of 512.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-phenylazetidin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 14506177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).