5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid

C23H25NO5S — CID 56974955

IUPAC5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28)
InChIKeyHDFCUIMUPAZZIJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.73
Rot. Bonds8

About 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid

5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid (PubChem CID 56974955) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
PubChem CID56974955
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid
SMILESO=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O
InChIInChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28)
InChIKeyHDFCUIMUPAZZIJ-UHFFFAOYSA-N
XLogP4.73
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The IUPAC name of 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid (CID 56974955) is 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid.
What is the SMILES notation for 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The canonical SMILES for 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid is O=C(O)C(CCCc1ccccc1)N(c1ccc2c3c(oc2c1)CCCC3)S(=O)O.
What is the InChIKey of 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
The InChIKey is HDFCUIMUPAZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c25-23(26)20(11-6-9-16-7-2-1-3-8-16)24(30(27)28)17-13-14-19-18-10-4-5-12-21(18)29-22(19)15-17/h1-3,7-8,13-15,20H,4-6,9-12H2,(H,25,26)(H,27,28).
What are the key properties of 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid?
5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid has a molecular weight of 427.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[sulfino(6,7,8,9-tetrahydrodibenzofuran-3-yl)amino]pentanoic acid is sourced from PubChem (CID 56974955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).