(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid

C25H19F2NO5 — CID 69429720

IUPAC(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyATVUIPHDXCALAH-NRFANRHFSA-N
MW451.43 g/mol
LogP5.65
Rot. Bonds6

About (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid

(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (PubChem CID 69429720) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
PubChem CID69429720
Molecular FormulaC25H19F2NO5
Molecular Weight451.43 g/mol
Exact Mass451.12
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid
SMILESCOC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@@H](Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyATVUIPHDXCALAH-NRFANRHFSA-N
XLogP5.65
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[3-[[4-(4-fluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565561
(2S)-1-[3-[[4-(2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565630
(2S)-1-[3-[[4-(5-fluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565703
(2S)-1-[3-[[4-(7-fluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565704
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
(2S)-1-[3-[[4-(6,7-difluoro-1-benzofuran-5-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565843
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)-2-fluorophenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555411
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]azetidine-2-carboxylic acid
CID 89555414
(2S)-1-(3-{[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl}benzoyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
CID 89555417
(2S)-1-[3-[[4-(4,6-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555433
(2S)-1-[3-[[4-(4,5-difluoro-2-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 89555436
(2S)-1-[3-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 90384303

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid (CID 69429720) is (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is COC(=O)N(c1cc2cc(-c3ccc(F)cc3)ccc2o1)[C@@H](Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
The InChIKey is ATVUIPHDXCALAH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H19F2NO5/c1-32-25(31)28(21(24(29)30)12-15-2-7-19(26)8-3-15)23-14-18-13-17(6-11-22(18)33-23)16-4-9-20(27)10-5-16/h2-11,13-14,21H,12H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid?
(2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid has a molecular weight of 451.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]-methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 69429720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).