4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid

C25H27NO4 — CID 24895359

IUPAC4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H27NO4/c1-17(26-16-23(27)20-6-4-3-5-7-20)14-18-8-10-19(11-9-18)21-12-13-22(25(28)29)24(15-21)30-2/h3-13,15,17,23,26-27H,14,16H2,1-2H3,(H,28,29)/t17-,23+/m1/s1
InChIKeyXCPDEXJRTMYUAA-HXOBKFHXSA-N
MW405.49 g/mol
LogP4.31
Rot. Bonds9

About 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid (PubChem CID 24895359) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid
PubChem CID24895359
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C25H27NO4/c1-17(26-16-23(27)20-6-4-3-5-7-20)14-18-8-10-19(11-9-18)21-12-13-22(25(28)29)24(15-21)30-2/h3-13,15,17,23,26-27H,14,16H2,1-2H3,(H,28,29)/t17-,23+/m1/s1
InChIKeyXCPDEXJRTMYUAA-HXOBKFHXSA-N
XLogP4.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid (CID 24895359) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is XCPDEXJRTMYUAA-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H27NO4/c1-17(26-16-23(27)20-6-4-3-5-7-20)14-18-8-10-19(11-9-18)21-12-13-22(25(28)29)24(15-21)30-2/h3-13,15,17,23,26-27H,14,16H2,1-2H3,(H,28,29)/t17-,23+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid?
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 405.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 24895359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).