(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C20H21FN2O7S — CID 25263242

IUPAC(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O
InChIInChI=1S/C20H21FN2O7S/c1-11(2)18(19(24)25)23-31(27,28)13-4-6-15-14-5-3-12(22-20(26)29-8-7-21)9-16(14)30-17(15)10-13/h3-6,9-11,18,23H,7-8H2,1-2H3,(H,22,26)(H,24,25)/t18-/m0/s1
InChIKeyYTHUQFQHXZIQRV-SFHVURJKSA-N
MW452.46 g/mol
LogP3.49
Rot. Bonds8

About (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25263242) has the molecular formula C20H21FN2O7S and a molecular weight of 452.46 g/mol. Its IUPAC name is (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25263242
Molecular FormulaC20H21FN2O7S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O
InChIInChI=1S/C20H21FN2O7S/c1-11(2)18(19(24)25)23-31(27,28)13-4-6-15-14-5-3-12(22-20(26)29-8-7-21)9-16(14)30-17(15)10-13/h3-6,9-11,18,23H,7-8H2,1-2H3,(H,22,26)(H,24,25)/t18-/m0/s1
InChIKeyYTHUQFQHXZIQRV-SFHVURJKSA-N
XLogP3.49
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25263242) is (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)OCCF)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is YTHUQFQHXZIQRV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21FN2O7S/c1-11(2)18(19(24)25)23-31(27,28)13-4-6-15-14-5-3-12(22-20(26)29-8-7-21)9-16(14)30-17(15)10-13/h3-6,9-11,18,23H,7-8H2,1-2H3,(H,22,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 452.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(2-fluoroethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25263242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).