(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C20H19N3O5S — CID 57390511

IUPAC(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccn[nH]3)cc12)C(=O)O
InChIInChI=1S/C20H19N3O5S/c1-11(2)19(20(24)25)23-29(26,27)13-4-5-14-15-9-12(16-7-8-21-22-16)3-6-17(15)28-18(14)10-13/h3-11,19,23H,1-2H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKeyIWDKAPBWRZOGPO-IBGZPJMESA-N
MW413.46 g/mol
LogP3.36
Rot. Bonds6

About (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 57390511) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID57390511
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccn[nH]3)cc12)C(=O)O
InChIInChI=1S/C20H19N3O5S/c1-11(2)19(20(24)25)23-29(26,27)13-4-5-14-15-9-12(16-7-8-21-22-16)3-6-17(15)28-18(14)10-13/h3-11,19,23H,1-2H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKeyIWDKAPBWRZOGPO-IBGZPJMESA-N
XLogP3.36
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 57390511) is (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccn[nH]3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is IWDKAPBWRZOGPO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-11(2)19(20(24)25)23-29(26,27)13-4-5-14-15-9-12(16-7-8-21-22-16)3-6-17(15)28-18(14)10-13/h3-11,19,23H,1-2H3,(H,21,22)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 413.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(1H-pyrazol-5-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).