(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid

C31H61NO6Si — CID 22882401

IUPAC(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C31H61NO6Si/c1-20(2)24(27(33)34)18-26-25(32(31(14,15)37-26)28(35)38-29(9,10)11)19-30(12,13)16-17-36-39(21(3)4,22(5)6)23(7)8/h20-26H,16-19H2,1-15H3,(H,33,34)/t24-,25+,26+/m1/s1
InChIKeyNWLQBIABFDBSBZ-ZNZIZOMTSA-N
MW571.92 g/mol
LogP8.47
Rot. Bonds13

About (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid

(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (PubChem CID 22882401) has the molecular formula C31H61NO6Si and a molecular weight of 571.92 g/mol. Its IUPAC name is (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
PubChem CID22882401
Molecular FormulaC31H61NO6Si
Molecular Weight571.92 g/mol
Exact Mass571.43
IUPAC Name(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C31H61NO6Si/c1-20(2)24(27(33)34)18-26-25(32(31(14,15)37-26)28(35)38-29(9,10)11)19-30(12,13)16-17-36-39(21(3)4,22(5)6)23(7)8/h20-26H,16-19H2,1-15H3,(H,33,34)/t24-,25+,26+/m1/s1
InChIKeyNWLQBIABFDBSBZ-ZNZIZOMTSA-N
XLogP8.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.92
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid (CID 22882401) is (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is CC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
The InChIKey is NWLQBIABFDBSBZ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H61NO6Si/c1-20(2)24(27(33)34)18-26-25(32(31(14,15)37-26)28(35)38-29(9,10)11)19-30(12,13)16-17-36-39(21(3)4,22(5)6)23(7)8/h20-26H,16-19H2,1-15H3,(H,33,34)/t24-,25+,26+/m1/s1.
What are the key properties of (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid?
(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid has a molecular weight of 571.92 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 22882401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).