3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C34H31NO7 — CID 11671342

IUPAC3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C34H31NO7/c1-34(2,3)42-33(39)35-28(32(37)38)20-40-19-21-11-13-23(14-12-21)30(36)24-17-15-22(16-18-24)25-8-6-9-27-26-7-4-5-10-29(26)41-31(25)27/h4-18,28H,19-20H2,1-3H3,(H,35,39)(H,37,38)
InChIKeyHNTVAYKNKSCZEL-UHFFFAOYSA-N
MW565.62 g/mol
LogP6.98
Rot. Bonds9

About 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11671342) has the molecular formula C34H31NO7 and a molecular weight of 565.62 g/mol. Its IUPAC name is 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11671342
Molecular FormulaC34H31NO7
Molecular Weight565.62 g/mol
Exact Mass565.21
IUPAC Name3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C34H31NO7/c1-34(2,3)42-33(39)35-28(32(37)38)20-40-19-21-11-13-23(14-12-21)30(36)24-17-15-22(16-18-24)25-8-6-9-27-26-7-4-5-10-29(26)41-31(25)27/h4-18,28H,19-20H2,1-3H3,(H,35,39)(H,37,38)
InChIKeyHNTVAYKNKSCZEL-UHFFFAOYSA-N
XLogP6.98
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11650333
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68822085
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
methyl 3-[[3-[3-(8H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143232229
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 51340844

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11671342) is 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HNTVAYKNKSCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO7/c1-34(2,3)42-33(39)35-28(32(37)38)20-40-19-21-11-13-23(14-12-21)30(36)24-17-15-22(16-18-24)25-8-6-9-27-26-7-4-5-10-29(26)41-31(25)27/h4-18,28H,19-20H2,1-3H3,(H,35,39)(H,37,38).
What are the key properties of 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 565.62 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11671342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).