2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C32H35NO7 — CID 23159222

About 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 23159222) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
• PubChem CID: 23159222
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
• InChI: InChI=1S/C32H35NO7/c1-6-38-30(36)32(4,5)40-29-20(2)15-22(16-21(29)3)17-33(18-28(34)35)31(37)39-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-16,27H,6,17-19H2,1-5H3,(H,34,35)
• InChIKey: IHXHAZGIKIJLOG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The IUPAC name of 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 23159222) is 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The canonical SMILES for 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1C.

What is the InChIKey of 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

The InChIKey is IHXHAZGIKIJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-6-38-30(36)32(4,5)40-29-20(2)15-22(16-21(29)3)17-33(18-28(34)35)31(37)39-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-16,27H,6,17-19H2,1-5H3,(H,34,35).

What are the key properties of 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?

2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 545.63 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 23159222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).