(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

C25H34N2O5 — CID 58582506

IUPAC(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCCCCNC(=O)N(C)CCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O5/c1-4-5-16-26-24(30)27(3)17-9-18-31-21-14-12-20(13-15-21)19-25(2,23(28)29)32-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H,26,30)(H,28,29)/t25-/m0/s1
InChIKeyOFIRXHDRYRIEGJ-VWLOTQADSA-N
MW442.56 g/mol
LogP4.36
Rot. Bonds13

About (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid

(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 58582506) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID58582506
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCCCCNC(=O)N(C)CCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O5/c1-4-5-16-26-24(30)27(3)17-9-18-31-21-14-12-20(13-15-21)19-25(2,23(28)29)32-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H,26,30)(H,28,29)/t25-/m0/s1
InChIKeyOFIRXHDRYRIEGJ-VWLOTQADSA-N
XLogP4.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.36
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
(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
CID 58582530
3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
3-[4-[3-[benzyl(propan-2-ylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590896
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
CID 86998973
N-methyl-2-[(2-methylpropan-2-yl)oxy]-N-(3-phenoxypropyl)acetamide
CID 115949786
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
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 58582506) is (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CCCCNC(=O)N(C)CCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is OFIRXHDRYRIEGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-4-5-16-26-24(30)27(3)17-9-18-31-21-14-12-20(13-15-21)19-25(2,23(28)29)32-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H,26,30)(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 58582506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).