3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid

C22H29NO5 — CID 68976870

About 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid

3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid (PubChem CID 68976870) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 68976870
• Molecular Formula: C22H29NO5
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.20
• IUPAC Name: 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)c1)C(=O)O
• InChI: InChI=1S/C22H29NO5/c1-14(22(27)28)8-16-4-3-5-17(10-16)9-15(2)23-12-21(26)18-6-7-20(25)19(11-18)13-24/h3-7,10-11,14-15,21,23-26H,8-9,12-13H2,1-2H3,(H,27,28)/t14?,15-,21+/m1/s1
• InChIKey: NVLLILBPARXRAI-VGBMAPTKSA-N
• XLogP: 2.40
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid (CID 68976870) is 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid is CC(Cc1cccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)c1)C(=O)O.

What is the InChIKey of 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid?

The InChIKey is NVLLILBPARXRAI-VGBMAPTKSA-N. The full InChI is InChI=1S/C22H29NO5/c1-14(22(27)28)8-16-4-3-5-17(10-16)9-15(2)23-12-21(26)18-6-7-20(25)19(11-18)13-24/h3-7,10-11,14-15,21,23-26H,8-9,12-13H2,1-2H3,(H,27,28)/t14?,15-,21+/m1/s1.

What are the key properties of 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid?

3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid has a molecular weight of 387.48 g/mol, XLogP of 2.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68976870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).