4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C27H31NO5 — CID 69104103

About 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 69104103) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
• PubChem CID: 69104103
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
• SMILES: CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)O
• InChI: InChI=1S/C27H31NO5/c1-17(2)33-25-16-22(10-13-24(25)27(31)32)20-6-4-19(5-7-20)14-15-28-18(3)26(30)21-8-11-23(29)12-9-21/h4-13,16-18,26,28-30H,14-15H2,1-3H3,(H,31,32)/t18-,26+/m0/s1
• InChIKey: DEYPUPDCHHTJFV-HFJWLAOPSA-N
• XLogP: 4.80
• TPSA: 99.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The IUPAC name of 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 69104103) is 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

What is the SMILES notation for 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The canonical SMILES for 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

The InChIKey is DEYPUPDCHHTJFV-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H31NO5/c1-17(2)33-25-16-22(10-13-24(25)27(31)32)20-6-4-19(5-7-20)14-15-28-18(3)26(30)21-8-11-23(29)12-9-21/h4-13,16-18,26,28-30H,14-15H2,1-3H3,(H,31,32)/t18-,26+/m0/s1.

What are the key properties of 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?

4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 69104103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).