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

C21H20N2O5S — CID 57399258

IUPAC(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc[nH]3)cc12)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-12(2)20(21(24)25)23-29(26,27)14-6-7-15-16-10-13(17-4-3-9-22-17)5-8-18(16)28-19(15)11-14/h3-12,20,22-23H,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyURNSMGRITRSYDT-FQEVSTJZSA-N
MW412.47 g/mol
LogP3.97
Rot. Bonds6

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

(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 57399258) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID57399258
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc[nH]3)cc12)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-12(2)20(21(24)25)23-29(26,27)14-6-7-15-16-10-13(17-4-3-9-22-17)5-8-18(16)28-19(15)11-14/h3-12,20,22-23H,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyURNSMGRITRSYDT-FQEVSTJZSA-N
XLogP3.97
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 57399258) is (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3ccc[nH]3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is URNSMGRITRSYDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12(2)20(21(24)25)23-29(26,27)14-6-7-15-16-10-13(17-4-3-9-22-17)5-8-18(16)28-19(15)11-14/h3-12,20,22-23H,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(1H-pyrrol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).