(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid

C33H31NO5 — CID 11562681

IUPAC(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCOc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)C(=O)O
InChIInChI=1S/C33H31NO5/c1-33(2,3)32(37)34-28(31(35)36)18-19-38-24-16-14-21(15-17-24)22-8-6-9-23(20-22)25-11-7-12-27-26-10-4-5-13-29(26)39-30(25)27/h4-17,20,28H,18-19H2,1-3H3,(H,34,37)(H,35,36)/t28-/m0/s1
InChIKeyNEQWKZJHPUSHPQ-NDEPHWFRSA-N
MW521.61 g/mol
LogP7.30
Rot. Bonds8

About (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid

(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid (PubChem CID 11562681) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid
PubChem CID11562681
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Name(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCOc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)C(=O)O
InChIInChI=1S/C33H31NO5/c1-33(2,3)32(37)34-28(31(35)36)18-19-38-24-16-14-21(15-17-24)22-8-6-9-23(20-22)25-11-7-12-27-26-10-4-5-13-29(26)39-30(25)27/h4-17,20,28H,18-19H2,1-3H3,(H,34,37)(H,35,36)/t28-/m0/s1
InChIKeyNEQWKZJHPUSHPQ-NDEPHWFRSA-N
XLogP7.30
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid (CID 11562681) is (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid is CC(C)(C)C(=O)N[C@@H](CCOc1ccc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid?
The InChIKey is NEQWKZJHPUSHPQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H31NO5/c1-33(2,3)32(37)34-28(31(35)36)18-19-38-24-16-14-21(15-17-24)22-8-6-9-23(20-22)25-11-7-12-27-26-10-4-5-13-29(26)39-30(25)27/h4-17,20,28H,18-19H2,1-3H3,(H,34,37)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid?
(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid has a molecular weight of 521.61 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid is sourced from PubChem (CID 11562681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).