(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C25H29N3O5S — CID 25118270

IUPAC(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)CCn1cc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1
InChIInChI=1S/C25H29N3O5S/c1-15(2)9-10-28-14-18(13-26-28)17-5-8-22-21(11-17)20-7-6-19(12-23(20)33-22)34(31,32)27-24(16(3)4)25(29)30/h5-8,11-16,24,27H,9-10H2,1-4H3,(H,29,30)/t24-/m0/s1
InChIKeyYCYRQEYFXGUFBW-DEOSSOPVSA-N
MW483.59 g/mol
LogP4.88
Rot. Bonds9

About (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25118270) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25118270
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)CCn1cc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1
InChIInChI=1S/C25H29N3O5S/c1-15(2)9-10-28-14-18(13-26-28)17-5-8-22-21(11-17)20-7-6-19(12-23(20)33-22)34(31,32)27-24(16(3)4)25(29)30/h5-8,11-16,24,27H,9-10H2,1-4H3,(H,29,30)/t24-/m0/s1
InChIKeyYCYRQEYFXGUFBW-DEOSSOPVSA-N
XLogP4.88
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25118270) is (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)CCn1cc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)cn1.
What is the InChIKey of (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is YCYRQEYFXGUFBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-15(2)9-10-28-14-18(13-26-28)17-5-8-22-21(11-17)20-7-6-19(12-23(20)33-22)34(31,32)27-24(16(3)4)25(29)30/h5-8,11-16,24,27H,9-10H2,1-4H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 483.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-[1-(3-methylbutyl)pyrazol-4-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25118270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).