2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid

C27H35NO5 — CID 67908564

IUPAC2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(Cc2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C27H35NO5/c1-26(2,3)33-25(31)28-22(17-20-14-10-7-11-15-20)23(32-27(28,4)5)18-21(24(29)30)16-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3,(H,29,30)/t21?,22-,23-/m0/s1
InChIKeySHMWXIAQHUMGRL-KXNJDZORSA-N
MW453.58 g/mol
LogP5.30
Rot. Bonds7

About 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid

2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid (PubChem CID 67908564) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
PubChem CID67908564
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(Cc2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C27H35NO5/c1-26(2,3)33-25(31)28-22(17-20-14-10-7-11-15-20)23(32-27(28,4)5)18-21(24(29)30)16-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3,(H,29,30)/t21?,22-,23-/m0/s1
InChIKeySHMWXIAQHUMGRL-KXNJDZORSA-N
XLogP5.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The IUPAC name of 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid (CID 67908564) is 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid is CC(C)(C)OC(=O)N1[C@@H](Cc2ccccc2)[C@H](CC(Cc2ccccc2)C(=O)O)OC1(C)C.
What is the InChIKey of 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
The InChIKey is SHMWXIAQHUMGRL-KXNJDZORSA-N. The full InChI is InChI=1S/C27H35NO5/c1-26(2,3)33-25(31)28-22(17-20-14-10-7-11-15-20)23(32-27(28,4)5)18-21(24(29)30)16-19-12-8-6-9-13-19/h6-15,21-23H,16-18H2,1-5H3,(H,29,30)/t21?,22-,23-/m0/s1.
What are the key properties of 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid?
2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid is sourced from PubChem (CID 67908564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).