4-(2-methylpropyl)benzoic acid

ID: ALA4083814

Cas Number: 38861-88-0

PubChem CID: 38111

Product Number: I157572, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H14O2

Molecular Weight: 178.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

Standard InChI Key:  VUBBCFWWSKOHTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   11.5524   -6.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289   -7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045   -8.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809   -8.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777   -8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980   -7.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1257   -6.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5727   -6.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2557   -7.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6542   -8.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -8.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -7.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4083814

   4-Isobutylbenzoic Acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 178.23

Molecular Weight (Monoisotopic): 178.0994

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.77

Np Likeness Score: -0.04

References

1. Lynagh T, Romero-Rojo JL, Lund C, Pless SA..  (2017)  Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen.,  60  (19): [PMID:28949138] [10.1021/acs.jmedchem.7b01072]

Source

Source(1):

• Scientific Literature