3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid

C30H36N2O3 — CID 59162802

IUPAC3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H36N2O3/c1-30(2,17-22-14-23-8-3-4-9-24(23)15-22)32-20-28(33)19-31-18-21-7-5-10-25(13-21)26-11-6-12-27(16-26)29(34)35/h3-13,16,22,28,31-33H,14-15,17-20H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyNISJMWBMGFGMRN-NDEPHWFRSA-N
MW472.63 g/mol
LogP4.68
Rot. Bonds11

About 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid

3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid (PubChem CID 59162802) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid
PubChem CID59162802
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C30H36N2O3/c1-30(2,17-22-14-23-8-3-4-9-24(23)15-22)32-20-28(33)19-31-18-21-7-5-10-25(13-21)26-11-6-12-27(16-26)29(34)35/h3-13,16,22,28,31-33H,14-15,17-20H2,1-2H3,(H,34,35)/t28-/m0/s1
InChIKeyNISJMWBMGFGMRN-NDEPHWFRSA-N
XLogP4.68
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid (CID 59162802) is 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid is CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)CNCc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is NISJMWBMGFGMRN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-30(2,17-22-14-23-8-3-4-9-24(23)15-22)32-20-28(33)19-31-18-21-7-5-10-25(13-21)26-11-6-12-27(16-26)29(34)35/h3-13,16,22,28,31-33H,14-15,17-20H2,1-2H3,(H,34,35)/t28-/m0/s1.
What are the key properties of 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid?
3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 472.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 59162802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).