(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid

C21H24N2O7S — CID 25065514

IUPAC(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc12
InChIInChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-7-15-16-11-14(6-8-17(16)30-18(15)10-13)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyKKGJFHSYGOMRAH-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.93
Rot. Bonds8

About (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 25065514) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID25065514
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc12
InChIInChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-7-15-16-11-14(6-8-17(16)30-18(15)10-13)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyKKGJFHSYGOMRAH-UHFFFAOYSA-N
XLogP3.93
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 25065514) is (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid is CCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc12.
What is the InChIKey of (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is KKGJFHSYGOMRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-4-9-29-21(26)22-13-5-7-15-16-11-14(6-8-17(16)30-18(15)10-13)31(27,28)23-19(12(2)3)20(24)25/h5-8,10-12,19,23H,4,9H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 448.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[7-(propoxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25065514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).