(2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

C26H33BrO4 — CID 143977547

About (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid

(2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 143977547) has the molecular formula C26H33BrO4 and a molecular weight of 489.45 g/mol. Its IUPAC name is (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
• PubChem CID: 143977547
• Molecular Formula: C26H33BrO4
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.16
• IUPAC Name: (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
• SMILES: CO[C@H](c1cc(COc2ccc3c(c2)C([C@H](C)C(=O)O)CCC3)ccc1Br)C(C)(C)C
• InChI: InChI=1S/C26H33BrO4/c1-16(25(28)29)20-8-6-7-18-10-11-19(14-21(18)20)31-15-17-9-12-23(27)22(13-17)24(30-5)26(2,3)4/h9-14,16,20,24H,6-8,15H2,1-5H3,(H,28,29)/t16-,20?,24+/m0/s1
• InChIKey: ADNDARLPJWUDNT-JZZRBVRFSA-N
• XLogP: 6.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid (CID 143977547) is (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is CO[C@H](c1cc(COc2ccc3c(c2)C([C@H](C)C(=O)O)CCC3)ccc1Br)C(C)(C)C.

What is the InChIKey of (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?

The InChIKey is ADNDARLPJWUDNT-JZZRBVRFSA-N. The full InChI is InChI=1S/C26H33BrO4/c1-16(25(28)29)20-8-6-7-18-10-11-19(14-21(18)20)31-15-17-9-12-23(27)22(13-17)24(30-5)26(2,3)4/h9-14,16,20,24H,6-8,15H2,1-5H3,(H,28,29)/t16-,20?,24+/m0/s1.

What are the key properties of (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid?

(2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 489.45 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 143977547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).