3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

C33H34N2O5 — CID 23590899

IUPAC3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C33H34N2O5/c1-33(31(36)37,40-30-16-9-4-10-17-30)24-26-18-20-29(21-19-26)39-23-11-22-35(25-27-12-5-2-6-13-27)32(38)34-28-14-7-3-8-15-28/h2-10,12-21H,11,22-25H2,1H3,(H,34,38)(H,36,37)
InChIKeySCNYRZJRQSSSQR-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.65
Rot. Bonds13

About 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 23590899) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID23590899
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C33H34N2O5/c1-33(31(36)37,40-30-16-9-4-10-17-30)24-26-18-20-29(21-19-26)39-23-11-22-35(25-27-12-5-2-6-13-27)32(38)34-28-14-7-3-8-15-28/h2-10,12-21H,11,22-25H2,1H3,(H,34,38)(H,36,37)
InChIKeySCNYRZJRQSSSQR-UHFFFAOYSA-N
XLogP6.65
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590896
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
[(2S)-3-[4-[3-[1,3-benzodioxol-5-ylcarbamoyl(benzyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoyl]oxidanium
CID 163714222
methyl 3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-ethoxy-2-methylpropanoate
CID 70997911
disodium;(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;3-[4-[3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methoxy-2-methylpropanoic acid;(2S)-3-[4-[3-[benzyl-[(4-phenylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoate;(2S)-3-[4-[3-(butylcarbamoylamino)propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-butylphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-3-[4-[3-[(4-ethoxyphenyl)carbamoylamino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid;(2S)-2-methyl-2-phenoxy-3-[4-[3-(2-phenylethylcarbamoylamino)propoxy]phenyl]propanoic acid
CID 158307455
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582506
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
1-benzyl-3-phenyl-1-propylurea
CID 78786424
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 23590899) is 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(OCCCN(Cc2ccccc2)C(=O)Nc2ccccc2)cc1)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is SCNYRZJRQSSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-33(31(36)37,40-30-16-9-4-10-17-30)24-26-18-20-29(21-19-26)39-23-11-22-35(25-27-12-5-2-6-13-27)32(38)34-28-14-7-3-8-15-28/h2-10,12-21H,11,22-25H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 23590899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).