2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid

C33H31NO5S — CID 150516724

IUPAC2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
SMILESCCC(C)OC(=O)NC(CCSc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C33H31NO5S/c1-3-21(2)38-33(37)34-29(32(35)36)19-20-40-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26-8-6-9-28-27-7-4-5-10-30(27)39-31(26)28/h4-18,21,29H,3,19-20H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyIAYWXMMRTZODLX-UHFFFAOYSA-N
MW553.68 g/mol
LogP8.38
Rot. Bonds10

About 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid

2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid (PubChem CID 150516724) has the molecular formula C33H31NO5S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
PubChem CID150516724
Molecular FormulaC33H31NO5S
Molecular Weight553.68 g/mol
Exact Mass553.19
IUPAC Name2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid
SMILESCCC(C)OC(=O)NC(CCSc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C33H31NO5S/c1-3-21(2)38-33(37)34-29(32(35)36)19-20-40-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26-8-6-9-28-27-7-4-5-10-30(27)39-31(26)28/h4-18,21,29H,3,19-20H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyIAYWXMMRTZODLX-UHFFFAOYSA-N
XLogP8.38
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid with MolForge

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Related Compounds

methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68822085
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
(2S)-4-[4-(3-dibenzofuran-4-ylphenyl)phenoxy]-2-(2,2-dimethylpropanoylamino)butanoic acid
CID 11562681
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 11453801
3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11671342
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-2-[(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 68818054
4-[[3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 68820742
4-[4-[4-(4-propan-2-ylphenyl)phenyl]phenyl]dibenzofuran
CID 67963999
4-[4-(1-naphthalen-1-ylpropyl)phenyl]dibenzofuran
CID 121440850
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
4-[4-[6-(4-phenylphenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 170289932

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid (CID 150516724) is 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid is CCC(C)OC(=O)NC(CCSc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid?
The InChIKey is IAYWXMMRTZODLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5S/c1-3-21(2)38-33(37)34-29(32(35)36)19-20-40-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26-8-6-9-28-27-7-4-5-10-30(27)39-31(26)28/h4-18,21,29H,3,19-20H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid?
2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid has a molecular weight of 553.68 g/mol, XLogP of 8.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxycarbonylamino)-4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 150516724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).