4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

C27H31NO3 — CID 10002049

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO3/c1-19(2)16-24-17-23(12-13-25(24)27(30)31)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyNCTDWZFQXDIUEY-SANMLTNESA-N
MW417.55 g/mol
LogP5.12
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 10002049) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
PubChem CID10002049
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO3/c1-19(2)16-24-17-23(12-13-25(24)27(30)31)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyNCTDWZFQXDIUEY-SANMLTNESA-N
XLogP5.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (CID 10002049) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is NCTDWZFQXDIUEY-SANMLTNESA-N. The full InChI is InChI=1S/C27H31NO3/c1-19(2)16-24-17-23(12-13-25(24)27(30)31)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31)/t26-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 10002049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).