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

C21H29F2NO6 — CID 11327845

IUPAC(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H29F2NO6/c1-11(18(26)27)16(25)17-15(9-12-7-13(22)10-14(23)8-12)24(21(5,6)29-17)19(28)30-20(2,3)4/h7-8,10-11,15-17,25H,9H2,1-6H3,(H,26,27)/t11-,15+,16-,17-/m1/s1
InChIKeyDGKKSYCUSNCFBP-GLZXHMCRSA-N
MW429.46 g/mol
LogP3.33
Rot. Bonds5

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

(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 11327845) has the molecular formula C21H29F2NO6 and a molecular weight of 429.46 g/mol. Its IUPAC name is (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID11327845
Molecular FormulaC21H29F2NO6
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Name(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H29F2NO6/c1-11(18(26)27)16(25)17-15(9-12-7-13(22)10-14(23)8-12)24(21(5,6)29-17)19(28)30-20(2,3)4/h7-8,10-11,15-17,25H,9H2,1-6H3,(H,26,27)/t11-,15+,16-,17-/m1/s1
InChIKeyDGKKSYCUSNCFBP-GLZXHMCRSA-N
XLogP3.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid (CID 11327845) is (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid is C[C@@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1cc(F)cc(F)c1.
What is the InChIKey of (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is DGKKSYCUSNCFBP-GLZXHMCRSA-N. The full InChI is InChI=1S/C21H29F2NO6/c1-11(18(26)27)16(25)17-15(9-12-7-13(22)10-14(23)8-12)24(21(5,6)29-17)19(28)30-20(2,3)4/h7-8,10-11,15-17,25H,9H2,1-6H3,(H,26,27)/t11-,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 429.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 11327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).