3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H26BrNO5 — CID 170882815

About 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882815) has the molecular formula C27H26BrNO5 and a molecular weight of 524.41 g/mol. Its IUPAC name is 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882815
• Molecular Formula: C27H26BrNO5
• Molecular Weight: 524.41 g/mol
• Exact Mass: 523.10
• IUPAC Name: 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(C)c1cc(Br)c(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
• InChI: InChI=1S/C27H26BrNO5/c1-15(2)16-11-17(25(30)23(28)12-16)13-24(26(31)32)29-27(33)34-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,15,22,24,30H,13-14H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: NUVWOUFCIPLPSU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882815) is 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)c1cc(Br)c(O)c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.

What is the InChIKey of 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is NUVWOUFCIPLPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO5/c1-15(2)16-11-17(25(30)23(28)12-16)13-24(26(31)32)29-27(33)34-14-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-12,15,22,24,30H,13-14H2,1-2H3,(H,29,33)(H,31,32).

What are the key properties of 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 524.41 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).