(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid

C22H20FNO3 — CID 46944618

IUPAC(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20FNO3/c23-18-8-10-19(11-9-18)24-21(14-22(25)26)17-6-12-20(13-7-17)27-15-16-4-2-1-3-5-16/h1-13,21,24H,14-15H2,(H,25,26)/t21-/m0/s1
InChIKeyUXFRRKKJCXJHGF-NRFANRHFSA-N
MW365.40 g/mol
LogP5.03
Rot. Bonds8

About (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid

(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 46944618) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID46944618
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H20FNO3/c23-18-8-10-19(11-9-18)24-21(14-22(25)26)17-6-12-20(13-7-17)27-15-16-4-2-1-3-5-16/h1-13,21,24H,14-15H2,(H,25,26)/t21-/m0/s1
InChIKeyUXFRRKKJCXJHGF-NRFANRHFSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
CID 75092145
(4S)-3-[(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139492193
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
(1S,4R)-4-[(S)-(4-fluoroanilino)-(4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)pentane-1,5-diol
CID 139024942
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 46944618) is (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)C[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is UXFRRKKJCXJHGF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-18-8-10-19(11-9-18)24-21(14-22(25)26)17-6-12-20(13-7-17)27-15-16-4-2-1-3-5-16/h1-13,21,24H,14-15H2,(H,25,26)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid?
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 365.40 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 46944618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).