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

C23H35NO5 — CID 57262950

IUPAC2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(C(=O)O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO5/c1-15(2)23(8,19(25)26)18-17(14-16-12-10-9-11-13-16)24(22(6,7)28-18)20(27)29-21(3,4)5/h9-13,15,17-18H,14H2,1-8H3,(H,25,26)/t17-,18+,23?/m0/s1
InChIKeyKVSPPTRYGOTSSV-BSKKSYLPSA-N
MW405.54 g/mol
LogP4.72
Rot. Bonds5

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

2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid (PubChem CID 57262950) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid
PubChem CID57262950
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(C(=O)O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H35NO5/c1-15(2)23(8,19(25)26)18-17(14-16-12-10-9-11-13-16)24(22(6,7)28-18)20(27)29-21(3,4)5/h9-13,15,17-18H,14H2,1-8H3,(H,25,26)/t17-,18+,23?/m0/s1
InChIKeyKVSPPTRYGOTSSV-BSKKSYLPSA-N
XLogP4.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid (CID 57262950) is 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid is CC(C)C(C)(C(=O)O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid?
The InChIKey is KVSPPTRYGOTSSV-BSKKSYLPSA-N. The full InChI is InChI=1S/C23H35NO5/c1-15(2)23(8,19(25)26)18-17(14-16-12-10-9-11-13-16)24(22(6,7)28-18)20(27)29-21(3,4)5/h9-13,15,17-18H,14H2,1-8H3,(H,25,26)/t17-,18+,23?/m0/s1.
What are the key properties of 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid?
2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 57262950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).