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

C22H21NO5S2 — CID 57392283

IUPAC(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIInChI=1S/C22H21NO5S2/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(20-9-4-13(3)29-20)5-8-18(17)28-19(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyDKEROQXIMVSLEZ-NRFANRHFSA-N
MW443.55 g/mol
LogP5.01
Rot. Bonds6

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

(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 57392283) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID57392283
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIInChI=1S/C22H21NO5S2/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(20-9-4-13(3)29-20)5-8-18(17)28-19(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyDKEROQXIMVSLEZ-NRFANRHFSA-N
XLogP5.01
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 57392283) is (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is Cc1ccc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1.
What is the InChIKey of (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is DKEROQXIMVSLEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-12(2)21(22(24)25)23-30(26,27)15-6-7-16-17-10-14(20-9-4-13(3)29-20)5-8-18(17)28-19(16)11-15/h4-12,21,23H,1-3H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(5-methylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57392283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).