4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid

C26H35NO6 — CID 118107967

About 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid

4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid (PubChem CID 118107967) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 118107967
• Molecular Formula: C26H35NO6
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.25
• IUPAC Name: 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
• SMILES: CC(C)N(CC[C@H](c1ccccc1)c1cc(COC(=O)CC(O)C(=O)O)ccc1O)C(C)C
• InChI: InChI=1S/C26H35NO6/c1-17(2)27(18(3)4)13-12-21(20-8-6-5-7-9-20)22-14-19(10-11-23(22)28)16-33-25(30)15-24(29)26(31)32/h5-11,14,17-18,21,24,28-29H,12-13,15-16H2,1-4H3,(H,31,32)/t21-,24?/m1/s1
• InChIKey: VEPNTVZOKMCHLE-CILPGNKCSA-N
• XLogP: 3.91
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid (CID 118107967) is 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid is CC(C)N(CC[C@H](c1ccccc1)c1cc(COC(=O)CC(O)C(=O)O)ccc1O)C(C)C.

What is the InChIKey of 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is VEPNTVZOKMCHLE-CILPGNKCSA-N. The full InChI is InChI=1S/C26H35NO6/c1-17(2)27(18(3)4)13-12-21(20-8-6-5-7-9-20)22-14-19(10-11-23(22)28)16-33-25(30)15-24(29)26(31)32/h5-11,14,17-18,21,24,28-29H,12-13,15-16H2,1-4H3,(H,31,32)/t21-,24?/m1/s1.

What are the key properties of 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid?

4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 118107967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).