(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C30H32FN3O4 — CID 176653292

About (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid

(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 176653292) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 176653292
• Molecular Formula: C30H32FN3O4
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.24
• IUPAC Name: (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2C(C)(C)CN=[N+]=[N-])c1
• InChI: InChI=1S/C30H32FN3O4/c1-30(2,18-33-34-32)27-13-19(7-11-24(27)26-15-22(37-3)10-12-28(26)31)17-38-23-6-4-5-21(14-23)25(16-29(35)36)20-8-9-20/h4-7,10-15,20,25H,8-9,16-18H2,1-3H3,(H,35,36)/t25-/m1/s1
• InChIKey: VOVWJUAQRXNULD-RUZDIDTESA-N
• XLogP: 7.64
• TPSA: 104.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 176653292) is (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2C(C)(C)CN=[N+]=[N-])c1.

What is the InChIKey of (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is VOVWJUAQRXNULD-RUZDIDTESA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-30(2,18-33-34-32)27-13-19(7-11-24(27)26-15-22(37-3)10-12-28(26)31)17-38-23-6-4-5-21(14-23)25(16-29(35)36)20-8-9-20/h4-7,10-15,20,25H,8-9,16-18H2,1-3H3,(H,35,36)/t25-/m1/s1.

What are the key properties of (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 517.60 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 176653292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).