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

C33H37NO4 — CID 11203030

IUPAC2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C33H37NO4/c1-23(30-13-6-7-14-31(30)28-12-8-9-24(17-28)19-32(36)37)38-22-29(35)21-34-33(2,3)20-25-15-16-26-10-4-5-11-27(26)18-25/h4-18,23,29,34-35H,19-22H2,1-3H3,(H,36,37)/t23-,29-/m1/s1
InChIKeyWQBLTOQTMKELRV-RNWIMVQKSA-N
MW511.66 g/mol
LogP6.18
Rot. Bonds12

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

2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid (PubChem CID 11203030) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
PubChem CID11203030
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid
SMILESC[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C33H37NO4/c1-23(30-13-6-7-14-31(30)28-12-8-9-24(17-28)19-32(36)37)38-22-29(35)21-34-33(2,3)20-25-15-16-26-10-4-5-11-27(26)18-25/h4-18,23,29,34-35H,19-22H2,1-3H3,(H,36,37)/t23-,29-/m1/s1
InChIKeyWQBLTOQTMKELRV-RNWIMVQKSA-N
XLogP6.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid (CID 11203030) is 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1-c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid?
The InChIKey is WQBLTOQTMKELRV-RNWIMVQKSA-N. The full InChI is InChI=1S/C33H37NO4/c1-23(30-13-6-7-14-31(30)28-12-8-9-24(17-28)19-32(36)37)38-22-29(35)21-34-33(2,3)20-25-15-16-26-10-4-5-11-27(26)18-25/h4-18,23,29,34-35H,19-22H2,1-3H3,(H,36,37)/t23-,29-/m1/s1.
What are the key properties of 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid?
2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid has a molecular weight of 511.66 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11203030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).