2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

C20H17F3N2O6 — CID 22669053

IUPAC2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,9,15-16H,7-8,24H2,(H,27,28)(H,25,26,29)
InChIKeyVQTYLKRLKRBOSC-UHFFFAOYSA-N
MW438.36 g/mol
LogP2.63
Rot. Bonds7

About 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 22669053) has the molecular formula C20H17F3N2O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID22669053
Molecular FormulaC20H17F3N2O6
Molecular Weight438.36 g/mol
Exact Mass438.10
IUPAC Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,9,15-16H,7-8,24H2,(H,27,28)(H,25,26,29)
InChIKeyVQTYLKRLKRBOSC-UHFFFAOYSA-N
XLogP2.63
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 22669053) is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(CC3OC(=O)NC3=O)c(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is VQTYLKRLKRBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O6/c21-20(22,23)14-9-13(6-3-11(14)8-16-17(26)25-19(29)31-16)30-12-4-1-10(2-5-12)7-15(24)18(27)28/h1-6,9,15-16H,7-8,24H2,(H,27,28)(H,25,26,29).
What are the key properties of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 438.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 22669053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).