(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid

C26H22F3N3O3 — CID 58725140

IUPAC(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyIYBAVFGDFPBGFB-NRFANRHFSA-N
MW481.47 g/mol
LogP5.82
Rot. Bonds8

About (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid

(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid (PubChem CID 58725140) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
PubChem CID58725140
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyIYBAVFGDFPBGFB-NRFANRHFSA-N
XLogP5.82
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid (CID 58725140) is (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid is N[C@@H](CC(=O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
The InChIKey is IYBAVFGDFPBGFB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid?
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid has a molecular weight of 481.47 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 58725140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).