(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid

C27H24F3NO3 — CID 118722768

IUPAC(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESC/C=C/c1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)ccc1C
InChIInChI=1S/C27H24F3NO3/c1-3-5-20-15-22(11-8-17(20)2)25(32)31-24(26(33)34)14-18-9-12-19(13-10-18)21-6-4-7-23(16-21)27(28,29)30/h3-13,15-16,24H,14H2,1-2H3,(H,31,32)(H,33,34)/b5-3+/t24-/m1/s1
InChIKeyXLTMFKMBNAYIMC-ISTCRNMPSA-N
MW467.49 g/mol
LogP6.14
Rot. Bonds7

About (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid

(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 118722768) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID118722768
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESC/C=C/c1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)ccc1C
InChIInChI=1S/C27H24F3NO3/c1-3-5-20-15-22(11-8-17(20)2)25(32)31-24(26(33)34)14-18-9-12-19(13-10-18)21-6-4-7-23(16-21)27(28,29)30/h3-13,15-16,24H,14H2,1-2H3,(H,31,32)(H,33,34)/b5-3+/t24-/m1/s1
InChIKeyXLTMFKMBNAYIMC-ISTCRNMPSA-N
XLogP6.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 118722768) is (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is C/C=C/c1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)O)ccc1C.
What is the InChIKey of (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is XLTMFKMBNAYIMC-ISTCRNMPSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-3-5-20-15-22(11-8-17(20)2)25(32)31-24(26(33)34)14-18-9-12-19(13-10-18)21-6-4-7-23(16-21)27(28,29)30/h3-13,15-16,24H,14H2,1-2H3,(H,31,32)(H,33,34)/b5-3+/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid?
(2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methyl-3-[(E)-prop-1-enyl]benzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118722768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).