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

C21H20N2O5S2 — CID 57390512

IUPAC(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIInChI=1S/C21H20N2O5S2/c1-11(2)19(21(24)25)23-30(26,27)14-5-6-15-16-8-13(20-22-10-12(3)29-20)4-7-17(16)28-18(15)9-14/h4-11,19,23H,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyRMOHCLIILNDOTO-IBGZPJMESA-N
MW444.53 g/mol
LogP4.41
Rot. Bonds6

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

(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 57390512) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID57390512
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1
InChIInChI=1S/C21H20N2O5S2/c1-11(2)19(21(24)25)23-30(26,27)14-5-6-15-16-8-13(20-22-10-12(3)29-20)4-7-17(16)28-18(15)9-14/h4-11,19,23H,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyRMOHCLIILNDOTO-IBGZPJMESA-N
XLogP4.41
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.41
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-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 57390512) is (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is Cc1cnc(-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-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is RMOHCLIILNDOTO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-11(2)19(21(24)25)23-30(26,27)14-5-6-15-16-8-13(20-22-10-12(3)29-20)4-7-17(16)28-18(15)9-14/h4-11,19,23H,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.41, 6 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-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).