(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C20H22N2O7S — CID 25263236

IUPAC(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C20H22N2O7S/c1-4-28-20(25)21-12-5-8-16-15(9-12)14-7-6-13(10-17(14)29-16)30(26,27)22-18(11(2)3)19(23)24/h5-11,18,22H,4H2,1-3H3,(H,21,25)(H,23,24)/t18-/m0/s1
InChIKeyHANNJPXOWYFOHG-SFHVURJKSA-N
MW434.47 g/mol
LogP3.54
Rot. Bonds7

About (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25263236) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25263236
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C20H22N2O7S/c1-4-28-20(25)21-12-5-8-16-15(9-12)14-7-6-13(10-17(14)29-16)30(26,27)22-18(11(2)3)19(23)24/h5-11,18,22H,4H2,1-3H3,(H,21,25)(H,23,24)/t18-/m0/s1
InChIKeyHANNJPXOWYFOHG-SFHVURJKSA-N
XLogP3.54
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25263236) is (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1.
What is the InChIKey of (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is HANNJPXOWYFOHG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-4-28-20(25)21-12-5-8-16-15(9-12)14-7-6-13(10-17(14)29-16)30(26,27)22-18(11(2)3)19(23)24/h5-11,18,22H,4H2,1-3H3,(H,21,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 434.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(ethoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25263236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).