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

C27H31NO4 — CID 24895361

IUPAC4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4/c1-18(2)32-26-16-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)15-19(3)28-17-25(29)22-7-5-4-6-8-22/h4-14,16,18-19,25,28-29H,15,17H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
InChIKeyKCTBUMIGOBQWOE-CLOONOSVSA-N
MW433.55 g/mol
LogP5.09
Rot. Bonds10

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

4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 24895361) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID24895361
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4/c1-18(2)32-26-16-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)15-19(3)28-17-25(29)22-7-5-4-6-8-22/h4-14,16,18-19,25,28-29H,15,17H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
InChIKeyKCTBUMIGOBQWOE-CLOONOSVSA-N
XLogP5.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.09
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-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 24895361) is 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-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-propan-2-yloxybenzoic acid?
The InChIKey is KCTBUMIGOBQWOE-CLOONOSVSA-N. The full InChI is InChI=1S/C27H31NO4/c1-18(2)32-26-16-23(13-14-24(26)27(30)31)21-11-9-20(10-12-21)15-19(3)28-17-25(29)22-7-5-4-6-8-22/h4-14,16,18-19,25,28-29H,15,17H2,1-3H3,(H,30,31)/t19-,25+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.09, 10 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-propan-2-yloxybenzoic acid is sourced from PubChem (CID 24895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).