4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

C28H33NO3 — CID 11224220

IUPAC4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H33NO3/c1-19(2)17-25-18-24(13-14-26(25)28(31)32)22-11-9-21(10-12-22)15-16-29-20(3)27(30)23-7-5-4-6-8-23/h4-14,18-20,27,29-30H,15-17H2,1-3H3,(H,31,32)/t20-,27-/m0/s1
InChIKeyNIITYICIHYXXSW-DCFHFQCYSA-N
MW431.58 g/mol
LogP5.50
Rot. Bonds10

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 11224220) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
PubChem CID11224220
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H33NO3/c1-19(2)17-25-18-24(13-14-26(25)28(31)32)22-11-9-21(10-12-22)15-16-29-20(3)27(30)23-7-5-4-6-8-23/h4-14,18-20,27,29-30H,15-17H2,1-3H3,(H,31,32)/t20-,27-/m0/s1
InChIKeyNIITYICIHYXXSW-DCFHFQCYSA-N
XLogP5.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (CID 11224220) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is NIITYICIHYXXSW-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-19(2)17-25-18-24(13-14-26(25)28(31)32)22-11-9-21(10-12-22)15-16-29-20(3)27(30)23-7-5-4-6-8-23/h4-14,18-20,27,29-30H,15-17H2,1-3H3,(H,31,32)/t20-,27-/m0/s1.
What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 431.58 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 11224220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).