3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid

C33H42N2O5S — CID 59162513

IUPAC3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(-c2cccc(CCC(=O)O)c2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C33H42N2O5S/c1-23-16-29(28-11-7-8-24(17-28)12-15-32(37)38)13-14-31(23)41(39,40)35(4)22-30(36)21-34-33(2,3)20-25-18-26-9-5-6-10-27(26)19-25/h5-11,13-14,16-17,25,30,34,36H,12,15,18-22H2,1-4H3,(H,37,38)/t30-/m1/s1
InChIKeyGQSNXEVMZSFRKA-SSEXGKCCSA-N
MW578.78 g/mol
LogP4.83
Rot. Bonds13

About 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid

3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid (PubChem CID 59162513) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid
PubChem CID59162513
Molecular FormulaC33H42N2O5S
Molecular Weight578.78 g/mol
Exact Mass578.28
IUPAC Name3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid
SMILESCc1cc(-c2cccc(CCC(=O)O)c2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1
InChIInChI=1S/C33H42N2O5S/c1-23-16-29(28-11-7-8-24(17-28)12-15-32(37)38)13-14-31(23)41(39,40)35(4)22-30(36)21-34-33(2,3)20-25-18-26-9-5-6-10-27(26)19-25/h5-11,13-14,16-17,25,30,34,36H,12,15,18-22H2,1-4H3,(H,37,38)/t30-/m1/s1
InChIKeyGQSNXEVMZSFRKA-SSEXGKCCSA-N
XLogP4.83
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid (CID 59162513) is 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid is Cc1cc(-c2cccc(CCC(=O)O)c2)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1.
What is the InChIKey of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid?
The InChIKey is GQSNXEVMZSFRKA-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-23-16-29(28-11-7-8-24(17-28)12-15-32(37)38)13-14-31(23)41(39,40)35(4)22-30(36)21-34-33(2,3)20-25-18-26-9-5-6-10-27(26)19-25/h5-11,13-14,16-17,25,30,34,36H,12,15,18-22H2,1-4H3,(H,37,38)/t30-/m1/s1.
What are the key properties of 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid?
3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid has a molecular weight of 578.78 g/mol, XLogP of 4.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-3-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).