3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

C29H27NO4 — CID 46201043

IUPAC3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C29H27NO4/c1-20(25-13-7-9-22-8-5-6-12-26(22)25)30-29(33)27-18-21(14-15-23(27)16-17-28(31)32)19-34-24-10-3-2-4-11-24/h2-15,18,20H,16-17,19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyVPXMPIBOESHHAF-HXUWFJFHSA-N
MW453.54 g/mol
LogP5.93
Rot. Bonds9

About 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (PubChem CID 46201043) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
PubChem CID46201043
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C29H27NO4/c1-20(25-13-7-9-22-8-5-6-12-26(22)25)30-29(33)27-18-21(14-15-23(27)16-17-28(31)32)19-34-24-10-3-2-4-11-24/h2-15,18,20H,16-17,19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1
InChIKeyVPXMPIBOESHHAF-HXUWFJFHSA-N
XLogP5.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid (CID 46201043) is 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
The InChIKey is VPXMPIBOESHHAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27NO4/c1-20(25-13-7-9-22-8-5-6-12-26(22)25)30-29(33)27-18-21(14-15-23(27)16-17-28(31)32)19-34-24-10-3-2-4-11-24/h2-15,18,20H,16-17,19H2,1H3,(H,30,33)(H,31,32)/t20-/m1/s1.
What are the key properties of 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid?
3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 46201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).