3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid

C28H35NO4 — CID 11408302

IUPAC3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O
InChIInChI=1S/C28H35NO4/c1-20(26-11-7-6-9-23(26)14-15-27(31)32)33-19-25(30)18-29-28(2,3)17-21-12-13-22-8-4-5-10-24(22)16-21/h4-13,16,20,25,29-30H,14-15,17-19H2,1-3H3,(H,31,32)/t20-,25-/m1/s1
InChIKeyONQLWMQNKPSBHO-CJFMBICVSA-N
MW449.59 g/mol
LogP4.91
Rot. Bonds12

About 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid (PubChem CID 11408302) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid
PubChem CID11408302
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O
InChIInChI=1S/C28H35NO4/c1-20(26-11-7-6-9-23(26)14-15-27(31)32)33-19-25(30)18-29-28(2,3)17-21-12-13-22-8-4-5-10-24(22)16-21/h4-13,16,20,25,29-30H,14-15,17-19H2,1-3H3,(H,31,32)/t20-,25-/m1/s1
InChIKeyONQLWMQNKPSBHO-CJFMBICVSA-N
XLogP4.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid (CID 11408302) is 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid?
The InChIKey is ONQLWMQNKPSBHO-CJFMBICVSA-N. The full InChI is InChI=1S/C28H35NO4/c1-20(26-11-7-6-9-23(26)14-15-27(31)32)33-19-25(30)18-29-28(2,3)17-21-12-13-22-8-4-5-10-24(22)16-21/h4-13,16,20,25,29-30H,14-15,17-19H2,1-3H3,(H,31,32)/t20-,25-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid has a molecular weight of 449.59 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 11408302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).