(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid

C28H35NO5 — CID 10412196

IUPAC(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@@H](CC(/C=C/c2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(32)29-23(18-21-14-10-7-11-15-21)24(33-28(29,4)5)19-22(25(30)31)17-16-20-12-8-6-9-13-20/h6-17,22-24H,18-19H2,1-5H3,(H,30,31)/b17-16+/t22?,23-,24+/m0/s1
InChIKeyFPHYIOLHIXCJHD-WOEAPFAQSA-N
MW465.59 g/mol
LogP5.77
Rot. Bonds7

About (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid

(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid (PubChem CID 10412196) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
PubChem CID10412196
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@@H](CC(/C=C/c2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(32)29-23(18-21-14-10-7-11-15-21)24(33-28(29,4)5)19-22(25(30)31)17-16-20-12-8-6-9-13-20/h6-17,22-24H,18-19H2,1-5H3,(H,30,31)/b17-16+/t22?,23-,24+/m0/s1
InChIKeyFPHYIOLHIXCJHD-WOEAPFAQSA-N
XLogP5.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11758235
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
CID 70034666
(2R)-2-[[(4S,5S)-4-(2,2-dimethyl-4-phenylmethoxybutyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]butanoic acid
CID 22882417
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid (CID 10412196) is (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid is CC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@@H](CC(/C=C/c2ccccc2)C(=O)O)OC1(C)C.
What is the InChIKey of (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid?
The InChIKey is FPHYIOLHIXCJHD-WOEAPFAQSA-N. The full InChI is InChI=1S/C28H35NO5/c1-27(2,3)34-26(32)29-23(18-21-14-10-7-11-15-21)24(33-28(29,4)5)19-22(25(30)31)17-16-20-12-8-6-9-13-20/h6-17,22-24H,18-19H2,1-5H3,(H,30,31)/b17-16+/t22?,23-,24+/m0/s1.
What are the key properties of (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid?
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid is sourced from PubChem (CID 10412196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).