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

C24H22N2O7S — CID 25263238

IUPAC(2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C24H22N2O7S/c1-14(2)22(23(27)28)26-34(30,31)17-9-10-18-19-12-15(8-11-20(19)33-21(18)13-17)25-24(29)32-16-6-4-3-5-7-16/h3-14,22,26H,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyQPLRROCTSCFWJD-QFIPXVFZSA-N
MW482.51 g/mol
LogP4.58
Rot. Bonds7

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

(2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 25263238) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID25263238
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name(2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)O
InChIInChI=1S/C24H22N2O7S/c1-14(2)22(23(27)28)26-34(30,31)17-9-10-18-19-12-15(8-11-20(19)33-21(18)13-17)25-24(29)32-16-6-4-3-5-7-16/h3-14,22,26H,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1
InChIKeyQPLRROCTSCFWJD-QFIPXVFZSA-N
XLogP4.58
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)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-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 25263238) is (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)Oc3ccccc3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is QPLRROCTSCFWJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-14(2)22(23(27)28)26-34(30,31)17-9-10-18-19-12-15(8-11-20(19)33-21(18)13-17)25-24(29)32-16-6-4-3-5-7-16/h3-14,22,26H,1-2H3,(H,25,29)(H,27,28)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 482.51 g/mol, XLogP of 4.58, 7 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-(phenoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25263238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).