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

C21H24N2O7S — CID 25065515

IUPAC(2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIInChI=1S/C21H24N2O7S/c1-11(2)19(20(24)25)23-31(27,28)14-6-8-17-16(10-14)15-7-5-13(9-18(15)30-17)22-21(26)29-12(3)4/h5-12,19,23H,1-4H3,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyFIKHJLBGJKASJJ-LJQANCHMSA-N
MW448.50 g/mol
LogP3.93
Rot. Bonds7

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

(2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid (PubChem CID 25065515) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
PubChem CID25065515
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid
SMILESCC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIInChI=1S/C21H24N2O7S/c1-11(2)19(20(24)25)23-31(27,28)14-6-8-17-16(10-14)15-7-5-13(9-18(15)30-17)22-21(26)29-12(3)4/h5-12,19,23H,1-4H3,(H,22,26)(H,24,25)/t19-/m1/s1
InChIKeyFIKHJLBGJKASJJ-LJQANCHMSA-N
XLogP3.93
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
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-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid (CID 25065515) is (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid is CC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12.
What is the InChIKey of (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
The InChIKey is FIKHJLBGJKASJJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-11(2)19(20(24)25)23-31(27,28)14-6-8-17-16(10-14)15-7-5-13(9-18(15)30-17)22-21(26)29-12(3)4/h5-12,19,23H,1-4H3,(H,22,26)(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[7-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid has a molecular weight of 448.50 g/mol, XLogP of 3.93, 7 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-(propan-2-yloxycarbonylamino)dibenzofuran-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25065515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).