4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid

C21H20F3NO6 — CID 59607873

IUPAC4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)31-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(29)30)25-18(26)9-10-19(27)28/h1-8,15H,9-12H2,(H,25,26)(H,27,28)(H,29,30)/t15-/m1/s1
InChIKeyBJTHOWFGFBIACU-OAHLLOKOSA-N
MW439.39 g/mol
LogP3.62
Rot. Bonds10

About 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid

4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607873) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607873
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)31-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(29)30)25-18(26)9-10-19(27)28/h1-8,15H,9-12H2,(H,25,26)(H,27,28)(H,29,30)/t15-/m1/s1
InChIKeyBJTHOWFGFBIACU-OAHLLOKOSA-N
XLogP3.62
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607873) is 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is BJTHOWFGFBIACU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F3NO6/c22-21(23,24)31-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-15(12-20(29)30)25-18(26)9-10-19(27)28/h1-8,15H,9-12H2,(H,25,26)(H,27,28)(H,29,30)/t15-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 439.39 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).