2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid

C24H25N3O5 — CID 44579650

IUPAC2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
SMILESCC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-16(28)27-22-8-7-20(13-21(22)24(30)31)32-19-6-2-4-17(12-19)9-11-26-15-23(29)18-5-3-10-25-14-18/h2-8,10,12-14,23,26,29H,9,11,15H2,1H3,(H,27,28)(H,30,31)/t23-/m0/s1
InChIKeyCFZYEDWPJIKRMN-QHCPKHFHSA-N
MW435.48 g/mol
LogP3.40
Rot. Bonds10

About 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid

2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid (PubChem CID 44579650) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
PubChem CID44579650
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid
SMILESCC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-16(28)27-22-8-7-20(13-21(22)24(30)31)32-19-6-2-4-17(12-19)9-11-26-15-23(29)18-5-3-10-25-14-18/h2-8,10,12-14,23,26,29H,9,11,15H2,1H3,(H,27,28)(H,30,31)/t23-/m0/s1
InChIKeyCFZYEDWPJIKRMN-QHCPKHFHSA-N
XLogP3.40
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The IUPAC name of 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid (CID 44579650) is 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid is CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O.
What is the InChIKey of 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
The InChIKey is CFZYEDWPJIKRMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-16(28)27-22-8-7-20(13-21(22)24(30)31)32-19-6-2-4-17(12-19)9-11-26-15-23(29)18-5-3-10-25-14-18/h2-8,10,12-14,23,26,29H,9,11,15H2,1H3,(H,27,28)(H,30,31)/t23-/m0/s1.
What are the key properties of 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid?
2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 44579650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).