(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C22H26N2O7S — CID 25263237

IUPAC(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C22H26N2O7S/c1-12(2)11-30-22(27)23-14-5-8-18-17(9-14)16-7-6-15(10-19(16)31-18)32(28,29)24-20(13(3)4)21(25)26/h5-10,12-13,20,24H,11H2,1-4H3,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKeyVYAMAYOVUONCDB-FQEVSTJZSA-N
MW462.52 g/mol
LogP4.18
Rot. Bonds8

About (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25263237) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25263237
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C22H26N2O7S/c1-12(2)11-30-22(27)23-14-5-8-18-17(9-14)16-7-6-15(10-19(16)31-18)32(28,29)24-20(13(3)4)21(25)26/h5-10,12-13,20,24H,11H2,1-4H3,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKeyVYAMAYOVUONCDB-FQEVSTJZSA-N
XLogP4.18
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

6JP4F7Kkx5
CID 25066764
dibenzofuran (DBF) scaffold, (S)-25
CID 25263240
N-({4'-[(1-Benzofuran-2-ylcarbonyl)amino]-1,1'-biphenyl-4-YL}sulfonyl)-L-valine
CID 6852146
Biphenylsulfonamide carboxylate, 20
CID 24901485
dibenzofuran (DBF) scaffold, (S)-7
CID 25064051
dibenzofuran (DBF) scaffold, (R)-9
CID 25065318
dibenzofuran (DBF) scaffold, (R)-10
CID 25065514
dibenzofuran (DBF) scaffold, (R)-11
CID 25065515
dibenzofuran (DBF) scaffold, (S)-21
CID 25066563
dibenzofuran (DBF) scaffold, (S)-20
CID 25066564
dibenzofuran (DBF) scaffold, (S)-22
CID 25066566
dibenzofuran (DBF) scaffold, (S)-18
CID 25066763

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25263237) is (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1.
What is the InChIKey of (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is VYAMAYOVUONCDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-12(2)11-30-22(27)23-14-5-8-18-17(9-14)16-7-6-15(10-19(16)31-18)32(28,29)24-20(13(3)4)21(25)26/h5-10,12-13,20,24H,11H2,1-4H3,(H,23,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 462.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-(2-methylpropoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25263237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).