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

C21H20F3NO5 — CID 59607853

IUPAC4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO5/c22-21(23,24)16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,17H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t17-/m1/s1
InChIKeyPJSCSSCMBBICIQ-QGZVFWFLSA-N
MW423.39 g/mol
LogP3.74
Rot. Bonds9

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

4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607853) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607853
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Name4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO5/c22-21(23,24)16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,17H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t17-/m1/s1
InChIKeyPJSCSSCMBBICIQ-QGZVFWFLSA-N
XLogP3.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607853) is 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PJSCSSCMBBICIQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F3NO5/c22-21(23,24)16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,17H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t17-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 423.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).