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

C24H21ClN2O7S — CID 25066564

IUPAC(2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3Cl)cc12)C(=O)O
InChIInChI=1S/C24H21ClN2O7S/c1-13(2)22(23(28)29)27-35(31,32)15-8-9-16-17-11-14(7-10-19(17)33-21(16)12-15)26-24(30)34-20-6-4-3-5-18(20)25/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyVFDHTLCJQNLYTR-QFIPXVFZSA-N
MW516.96 g/mol
LogP5.24
Rot. Bonds7

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

(2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 25066564) has the molecular formula C24H21ClN2O7S and a molecular weight of 516.96 g/mol. Its IUPAC name is (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID25066564
Molecular FormulaC24H21ClN2O7S
Molecular Weight516.96 g/mol
Exact Mass516.08
IUPAC Name(2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3Cl)cc12)C(=O)O
InChIInChI=1S/C24H21ClN2O7S/c1-13(2)22(23(28)29)27-35(31,32)15-8-9-16-17-11-14(7-10-19(17)33-21(16)12-15)26-24(30)34-20-6-4-3-5-18(20)25/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyVFDHTLCJQNLYTR-QFIPXVFZSA-N
XLogP5.24
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6JP4F7Kkx5
CID 25066764
dibenzofuran (DBF) scaffold, (S)-7
CID 25064051
dibenzofuran (DBF) scaffold, (S)-21
CID 25066563
dibenzofuran (DBF) scaffold, (S)-22
CID 25066566
dibenzofuran (DBF) scaffold, (S)-18
CID 25066763
dibenzofuran (DBF) scaffold, (S)-16
CID 25066765
dibenzofuran (DBF) scaffold, (S)-23
CID 25067176
dibenzofuran (DBF) scaffold, (S)-15
CID 25263236
dibenzofuran (DBF) scaffold, (S)-17
CID 25263237
dibenzofuran (DBF) scaffold, (S)-19
CID 25263238
dibenzofuran (DBF) scaffold, (S)-24
CID 25263239
dibenzofuran (DBF) scaffold, (S)-29
CID 25263243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 25066564) is (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3Cl)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is VFDHTLCJQNLYTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN2O7S/c1-13(2)22(23(28)29)27-35(31,32)15-8-9-16-17-11-14(7-10-19(17)33-21(16)12-15)26-24(30)34-20-6-4-3-5-18(20)25/h3-13,22,27H,1-2H3,(H,26,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 516.96 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-[(2-chlorophenoxy)carbonylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 25066564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).