3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid

C22H24Cl2N2O6S — CID 44569940

IUPAC3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O6S/c23-17-5-7-20(19(24)13-17)33(30,31)26(14-21(27)25-9-8-22(28)29)10-11-32-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,25,27)(H,28,29)
InChIKeyNAHWZCGISVFAEI-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.14
Rot. Bonds11

About 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid

3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid (PubChem CID 44569940) has the molecular formula C22H24Cl2N2O6S and a molecular weight of 515.42 g/mol. Its IUPAC name is 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid
PubChem CID44569940
Molecular FormulaC22H24Cl2N2O6S
Molecular Weight515.42 g/mol
Exact Mass514.07
IUPAC Name3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N2O6S/c23-17-5-7-20(19(24)13-17)33(30,31)26(14-21(27)25-9-8-22(28)29)10-11-32-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,25,27)(H,28,29)
InChIKeyNAHWZCGISVFAEI-UHFFFAOYSA-N
XLogP3.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid (CID 44569940) is 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CN(CCOc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid?
The InChIKey is NAHWZCGISVFAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O6S/c23-17-5-7-20(19(24)13-17)33(30,31)26(14-21(27)25-9-8-22(28)29)10-11-32-18-6-4-15-2-1-3-16(15)12-18/h4-7,12-13H,1-3,8-11,14H2,(H,25,27)(H,28,29).
What are the key properties of 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid?
3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid has a molecular weight of 515.42 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,4-dichlorophenyl)sulfonyl-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 44569940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).