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

C38H39NO6S — CID 11650333

IUPAC3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C38H39NO6S/c1-37(2,3)30-20-25(18-19-26(30)28-11-9-12-29-27-10-7-8-13-32(27)44-34(28)29)33(40)24-16-14-23(15-17-24)21-46-22-31(35(41)42)39-36(43)45-38(4,5)6/h7-20,31H,21-22H2,1-6H3,(H,39,43)(H,41,42)
InChIKeyCLRTVATXHHDERT-UHFFFAOYSA-N
MW637.80 g/mol
LogP8.99
Rot. Bonds9

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

3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11650333) has the molecular formula C38H39NO6S and a molecular weight of 637.80 g/mol. Its IUPAC name is 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11650333
Molecular FormulaC38H39NO6S
Molecular Weight637.80 g/mol
Exact Mass637.25
IUPAC Name3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C38H39NO6S/c1-37(2,3)30-20-25(18-19-26(30)28-11-9-12-29-27-10-7-8-13-32(27)44-34(28)29)33(40)24-16-14-23(15-17-24)21-46-22-31(35(41)42)39-36(43)45-38(4,5)6/h7-20,31H,21-22H2,1-6H3,(H,39,43)(H,41,42)
InChIKeyCLRTVATXHHDERT-UHFFFAOYSA-N
XLogP8.99
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4-dibenzofuran-4-ylbenzoyl)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11671342
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-[[4-[(3-tert-butyl-4-dibenzofuran-4-ylphenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11678464
(2R)-3-[[4-(4-dibenzofuran-4-ylphenyl)phenyl]methylsulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69205451
3-[[4-(4-dibenzofuran-4-yl-3-fluorophenyl)phenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11712517
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
(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
methyl 4-[4-(3-dibenzofuran-4-ylphenyl)phenyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68822085
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
3-[[4-[(4-dibenzofuran-4-yl-3-fluorophenyl)methoxy]-2-fluorophenyl]methylsulfanyl]-2-methylpropanoic acid
CID 11713318

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11650333) is 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(-c3cccc4c3oc3ccccc34)c(C(C)(C)C)c2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is CLRTVATXHHDERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO6S/c1-37(2,3)30-20-25(18-19-26(30)28-11-9-12-29-27-10-7-8-13-32(27)44-34(28)29)33(40)24-16-14-23(15-17-24)21-46-22-31(35(41)42)39-36(43)45-38(4,5)6/h7-20,31H,21-22H2,1-6H3,(H,39,43)(H,41,42).
What are the key properties of 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 637.80 g/mol, XLogP of 8.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-tert-butyl-4-dibenzofuran-4-ylbenzoyl)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11650333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).