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

C29H28FNO5 — CID 69427618

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc3oc(COC(=O)N[C@H](Cc4ccc(F)cc4)C(=O)O)cc3c2)cc1
InChIInChI=1S/C29H28FNO5/c1-29(2,3)22-9-6-19(7-10-22)20-8-13-26-21(15-20)16-24(36-26)17-35-28(34)31-25(27(32)33)14-18-4-11-23(30)12-5-18/h4-13,15-16,25H,14,17H2,1-3H3,(H,31,34)(H,32,33)/t25-/m1/s1
InChIKeyIDBOYDDEEYGPEB-RUZDIDTESA-N
MW489.54 g/mol
LogP6.46
Rot. Bonds7

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

(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 69427618) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
PubChem CID69427618
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc3oc(COC(=O)N[C@H](Cc4ccc(F)cc4)C(=O)O)cc3c2)cc1
InChIInChI=1S/C29H28FNO5/c1-29(2,3)22-9-6-19(7-10-22)20-8-13-26-21(15-20)16-24(36-26)17-35-28(34)31-25(27(32)33)14-18-4-11-23(30)12-5-18/h4-13,15-16,25H,14,17H2,1-3H3,(H,31,34)(H,32,33)/t25-/m1/s1
InChIKeyIDBOYDDEEYGPEB-RUZDIDTESA-N
XLogP6.46
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931
3-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]propanoic acid
CID 10204313
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
2-[[5-(3,4-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 10297690
(2R)-2-[[5-(2,5-difluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69429127
3-phenyl-2-[(5-pyridin-4-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062809
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
CID 22062817

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid (CID 69427618) is (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is CC(C)(C)c1ccc(-c2ccc3oc(COC(=O)N[C@H](Cc4ccc(F)cc4)C(=O)O)cc3c2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is IDBOYDDEEYGPEB-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28FNO5/c1-29(2,3)22-9-6-19(7-10-22)20-8-13-26-21(15-20)16-24(36-26)17-35-28(34)31-25(27(32)33)14-18-4-11-23(30)12-5-18/h4-13,15-16,25H,14,17H2,1-3H3,(H,31,34)(H,32,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid?
(2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 489.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 69427618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).