3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid

C20H22N2O6S — CID 15078411

IUPAC3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22N2O6S/c23-19(21-9-8-20(24)25)13-28-17-7-6-14-10-16(11-15(14)12-17)22-29(26,27)18-4-2-1-3-5-18/h1-7,12,16,22H,8-11,13H2,(H,21,23)(H,24,25)
InChIKeyOHUHXYZFFLFXQP-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.10
Rot. Bonds9

About 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid

3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid (PubChem CID 15078411) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
PubChem CID15078411
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22N2O6S/c23-19(21-9-8-20(24)25)13-28-17-7-6-14-10-16(11-15(14)12-17)22-29(26,27)18-4-2-1-3-5-18/h1-7,12,16,22H,8-11,13H2,(H,21,23)(H,24,25)
InChIKeyOHUHXYZFFLFXQP-UHFFFAOYSA-N
XLogP1.10
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

CID 14620900
CID 14620900
CID 15078394
CID 15078394
CID 15078400
CID 15078400
CID 15078405
CID 15078405
CID 15078407
CID 15078407
CID 15078409
CID 15078409
CID 14620911
CID 14620911
CID 44209760
CID 44209760
CID 55655157
CID 55655157
CID 55953025
CID 55953025
CID 55953287
CID 55953287
CID 55953414
CID 55953414

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid (CID 15078411) is 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)COc1ccc2c(c1)CC(NS(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
The InChIKey is OHUHXYZFFLFXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c23-19(21-9-8-20(24)25)13-28-17-7-6-14-10-16(11-15(14)12-17)22-29(26,27)18-4-2-1-3-5-18/h1-7,12,16,22H,8-11,13H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid?
3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid has a molecular weight of 418.47 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(benzenesulfonamido)-2,3-dihydro-1H-inden-5-yl]oxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 15078411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).