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

C30H36N2O5 — CID 23590896

IUPAC3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(C)NC(=O)N(CCCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C30H36N2O5/c1-23(2)31-29(35)32(22-25-11-6-4-7-12-25)19-10-20-36-26-17-15-24(16-18-26)21-30(3,28(33)34)37-27-13-8-5-9-14-27/h4-9,11-18,23H,10,19-22H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyMOBQTSATPFPWGX-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.54
Rot. Bonds13

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

3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 23590896) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID23590896
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(C)NC(=O)N(CCCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)Cc1ccccc1
InChIInChI=1S/C30H36N2O5/c1-23(2)31-29(35)32(22-25-11-6-4-7-12-25)19-10-20-36-26-17-15-24(16-18-26)21-30(3,28(33)34)37-27-13-8-5-9-14-27/h4-9,11-18,23H,10,19-22H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyMOBQTSATPFPWGX-UHFFFAOYSA-N
XLogP5.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.54
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

3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
(2S)-3-[4-[3-[benzyl-[(4-butylphenyl)carbamoyl]amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582500
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582506
[(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
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 18626041
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 23590896) is 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CC(C)NC(=O)N(CCCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1)Cc1ccccc1.
What is the InChIKey of 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is MOBQTSATPFPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-23(2)31-29(35)32(22-25-11-6-4-7-12-25)19-10-20-36-26-17-15-24(16-18-26)21-30(3,28(33)34)37-27-13-8-5-9-14-27/h4-9,11-18,23H,10,19-22H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 504.63 g/mol, XLogP of 5.54, 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(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 23590896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).