2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid

C28H23NO3S — CID 11453801

IUPAC2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C28H23NO3S/c29-25(28(30)31)17-33-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)32-27(22)24/h1-15,25H,16-17,29H2,(H,30,31)
InChIKeyLAVKYFDUQRZZHU-UHFFFAOYSA-N
MW453.56 g/mol
LogP6.57
Rot. Bonds7

About 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid

2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid (PubChem CID 11453801) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
PubChem CID11453801
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O
InChIInChI=1S/C28H23NO3S/c29-25(28(30)31)17-33-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)32-27(22)24/h1-15,25H,16-17,29H2,(H,30,31)
InChIKeyLAVKYFDUQRZZHU-UHFFFAOYSA-N
XLogP6.57
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-(diaminomethylideneamino)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 59696205
(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
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
(4-dibenzofuran-4-ylphenyl)methanamine
CID 67186774
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
2-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
CID 159612507
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
3-[[5-(4-dibenzofuran-4-ylphenyl)sulfonyl-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11570092
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
3-(4-dibenzofuran-4-ylanilino)propane-1,2-diol
CID 168594739

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid (CID 11453801) is 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid is NC(CSCc1ccc(-c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is LAVKYFDUQRZZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c29-25(28(30)31)17-33-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-5-3-6-24-23-4-1-2-7-26(23)32-27(22)24/h1-15,25H,16-17,29H2,(H,30,31).
What are the key properties of 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid?
2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 453.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 11453801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).