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

C21H20F3NO6 — CID 59607750

IUPAC4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)31-17-3-1-2-15(11-17)14-6-4-13(5-7-14)10-16(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,16H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t16-/m1/s1
InChIKeyMXGDUSYBPVOAJF-MRXNPFEDSA-N
MW439.39 g/mol
LogP3.62
Rot. Bonds10

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

4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 59607750) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID59607750
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)31-17-3-1-2-15(11-17)14-6-4-13(5-7-14)10-16(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,16H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t16-/m1/s1
InChIKeyMXGDUSYBPVOAJF-MRXNPFEDSA-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

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

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Related Compounds

(2S)-2-(3-fluoro-4-{3-[(hexylcarbamoyl)oxy]phenyl}phenyl)propanoic acid
CID 117072556
US8822534, Example 5-39
CID 59607708
FAAH/COX inhibitor ARN2508
CID 72792469
(2R)-2-(3-fluoro-4-{3-[(hexylcarbamoyl)oxy]phenyl}phenyl)propanoic acid
CID 117072557
(2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44307968
4-[[(2R)-1-carboxy-3-[4-(2-ethoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 49822380
US8822534, Example 5-7
CID 59607629
4-[[(2R)-1-carboxy-3-[4-(3-methoxyphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607793
4-[[(2R)-1-carboxy-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607873
2-[4-[3-(Cyclohexylmethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054545
2-[4-[3-(2-Cyclohexylethylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
CID 73054546
2-[3-Fluoro-4-[3-(2-phenylethylcarbamoyloxy)phenyl]phenyl]propanoic acid
CID 73054548

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid (CID 59607750) is 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MXGDUSYBPVOAJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3NO6/c22-21(23,24)31-17-3-1-2-15(11-17)14-6-4-13(5-7-14)10-16(12-20(29)30)25-18(26)8-9-19(27)28/h1-7,11,16H,8-10,12H2,(H,25,26)(H,27,28)(H,29,30)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-1-carboxy-3-[4-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2R)-1-carboxy-3-[4-[3-(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-[3-(trifluoromethoxy)phenyl]phenyl]propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59607750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).