(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H21FN2O7S — CID 25263243

IUPAC(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIInChI=1S/C24H21FN2O7S/c1-13(2)22(23(28)29)27-35(31,32)17-8-10-19-18-9-5-15(11-20(18)34-21(19)12-17)26-24(30)33-16-6-3-14(25)4-7-16/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyRJKVRZJNTANTQB-QFIPXVFZSA-N
MW500.50 g/mol
LogP4.72
Rot. Bonds7

About (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25263243) has the molecular formula C24H21FN2O7S and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25263243
Molecular FormulaC24H21FN2O7S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIInChI=1S/C24H21FN2O7S/c1-13(2)22(23(28)29)27-35(31,32)17-8-10-19-18-9-5-15(11-20(18)34-21(19)12-17)26-24(30)33-16-6-3-14(25)4-7-16/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyRJKVRZJNTANTQB-QFIPXVFZSA-N
XLogP4.72
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25263243) is (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RJKVRZJNTANTQB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21FN2O7S/c1-13(2)22(23(28)29)27-35(31,32)17-8-10-19-18-9-5-15(11-20(18)34-21(19)12-17)26-24(30)33-16-6-3-14(25)4-7-16/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 500.50 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-[(4-fluorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25263243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).