4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid

C26H30N2O4 — CID 44560792

IUPAC4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O4/c1-17(2)32-25-14-21(10-11-23(25)26(30)31)20-8-6-19(7-9-20)13-18(3)28-16-24(29)22-5-4-12-27-15-22/h4-12,14-15,17-18,24,28-29H,13,16H2,1-3H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyKUTLABBTBPWHLG-KOSHJBKYSA-N
MW434.54 g/mol
LogP4.49
Rot. Bonds10

About 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 44560792) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID44560792
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O4/c1-17(2)32-25-14-21(10-11-23(25)26(30)31)20-8-6-19(7-9-20)13-18(3)28-16-24(29)22-5-4-12-27-15-22/h4-12,14-15,17-18,24,28-29H,13,16H2,1-3H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyKUTLABBTBPWHLG-KOSHJBKYSA-N
XLogP4.49
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 44560792) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is KUTLABBTBPWHLG-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17(2)32-25-14-21(10-11-23(25)26(30)31)20-8-6-19(7-9-20)13-18(3)28-16-24(29)22-5-4-12-27-15-22/h4-12,14-15,17-18,24,28-29H,13,16H2,1-3H3,(H,30,31)/t18-,24+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 44560792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).