4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

C26H31N3O3 — CID 44591507

IUPAC4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIInChI=1S/C26H31N3O3/c1-17(2)13-21-14-20(7-8-22(21)26(31)32)19-5-3-18(4-6-19)9-11-29-16-25(30)23-15-28-12-10-24(23)27/h3-8,10,12,14-15,17,25,29-30H,9,11,13,16H2,1-2H3,(H2,27,28)(H,31,32)/t25-/m0/s1
InChIKeyLCAAUXMMXJQKOH-VWLOTQADSA-N
MW433.55 g/mol
LogP4.09
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 44591507) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
PubChem CID44591507
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O
InChIInChI=1S/C26H31N3O3/c1-17(2)13-21-14-20(7-8-22(21)26(31)32)19-5-3-18(4-6-19)9-11-29-16-25(30)23-15-28-12-10-24(23)27/h3-8,10,12,14-15,17,25,29-30H,9,11,13,16H2,1-2H3,(H2,27,28)(H,31,32)/t25-/m0/s1
InChIKeyLCAAUXMMXJQKOH-VWLOTQADSA-N
XLogP4.09
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (CID 44591507) is 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is LCAAUXMMXJQKOH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(2)13-21-14-20(7-8-22(21)26(31)32)19-5-3-18(4-6-19)9-11-29-16-25(30)23-15-28-12-10-24(23)27/h3-8,10,12,14-15,17,25,29-30H,9,11,13,16H2,1-2H3,(H2,27,28)(H,31,32)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 44591507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).