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

C28H55NO6Si — CID 67625238

IUPAC(2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESCC(CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1[C@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H55NO6Si/c1-18(2)36(19(3)4,20(5)6)33-15-14-21(7)16-23-24(17-22(8)25(30)31)34-28(12,13)29(23)26(32)35-27(9,10)11/h18-24H,14-17H2,1-13H3,(H,30,31)/t21?,22-,23+,24+/m1/s1
InChIKeyVPCVIDBPRBWGAN-KCNMBCDYSA-N
MW529.84 g/mol
LogP7.45
Rot. Bonds12

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

(2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (PubChem CID 67625238) has the molecular formula C28H55NO6Si and a molecular weight of 529.84 g/mol. Its IUPAC name is (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
PubChem CID67625238
Molecular FormulaC28H55NO6Si
Molecular Weight529.84 g/mol
Exact Mass529.38
IUPAC Name(2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
SMILESCC(CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1[C@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H55NO6Si/c1-18(2)36(19(3)4,20(5)6)33-15-14-21(7)16-23-24(17-22(8)25(30)31)34-28(12,13)29(23)26(32)35-27(9,10)11/h18-24H,14-17H2,1-13H3,(H,30,31)/t21?,22-,23+,24+/m1/s1
InChIKeyVPCVIDBPRBWGAN-KCNMBCDYSA-N
XLogP7.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid (CID 67625238) is (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is CC(CCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H]1[C@H](C[C@@H](C)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
The InChIKey is VPCVIDBPRBWGAN-KCNMBCDYSA-N. The full InChI is InChI=1S/C28H55NO6Si/c1-18(2)36(19(3)4,20(5)6)33-15-14-21(7)16-23-24(17-22(8)25(30)31)34-28(12,13)29(23)26(32)35-27(9,10)11/h18-24H,14-17H2,1-13H3,(H,30,31)/t21?,22-,23+,24+/m1/s1.
What are the key properties of (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid?
(2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid has a molecular weight of 529.84 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-methyl-4-tri(propan-2-yl)silyloxybutyl]-1,3-oxazolidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 67625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).