3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid

C28H33NO4 — CID 53317658

IUPAC3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
SMILESCC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C28H33NO4/c1-28(2,16-19-10-11-20-6-3-4-7-22(20)14-19)29-17-25(30)18-33-26(21-12-13-21)23-8-5-9-24(15-23)27(31)32/h3-11,14-15,21,25-26,29-30H,12-13,16-18H2,1-2H3,(H,31,32)/t25-,26?/m1/s1
InChIKeyQUNYTVFURZZBAR-DCWQJPKNSA-N
MW447.58 g/mol
LogP4.98
Rot. Bonds11

About 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid

3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (PubChem CID 53317658) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
PubChem CID53317658
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
SMILESCC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1cccc(C(=O)O)c1)C1CC1
InChIInChI=1S/C28H33NO4/c1-28(2,16-19-10-11-20-6-3-4-7-22(20)14-19)29-17-25(30)18-33-26(21-12-13-21)23-8-5-9-24(15-23)27(31)32/h3-11,14-15,21,25-26,29-30H,12-13,16-18H2,1-2H3,(H,31,32)/t25-,26?/m1/s1
InChIKeyQUNYTVFURZZBAR-DCWQJPKNSA-N
XLogP4.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?
The IUPAC name of 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid (CID 53317658) is 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?
The canonical SMILES for 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid is CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1cccc(C(=O)O)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?
The InChIKey is QUNYTVFURZZBAR-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H33NO4/c1-28(2,16-19-10-11-20-6-3-4-7-22(20)14-19)29-17-25(30)18-33-26(21-12-13-21)23-8-5-9-24(15-23)27(31)32/h3-11,14-15,21,25-26,29-30H,12-13,16-18H2,1-2H3,(H,31,32)/t25-,26?/m1/s1.
What are the key properties of 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid?
3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid is sourced from PubChem (CID 53317658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).