2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C31H33BN2O6 — CID 170811641

About 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170811641) has the molecular formula C31H33BN2O6 and a molecular weight of 540.43 g/mol. Its IUPAC name is 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
• PubChem CID: 170811641
• Molecular Formula: C31H33BN2O6
• Molecular Weight: 540.43 g/mol
• Exact Mass: 540.24
• IUPAC Name: 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
• SMILES: CC1(C)OB(C(=Cc2cccc(N)c2C(=O)O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C31H33BN2O6/c1-30(2)31(3,4)40-32(39-30)20(16-19-10-9-15-26(33)27(19)28(35)36)17-34-29(37)38-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-16,25H,17-18,33H2,1-4H3,(H,34,37)(H,35,36)
• InChIKey: JLDLYEANDQEKFC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The IUPAC name of 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170811641) is 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

What is the SMILES notation for 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The canonical SMILES for 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is CC1(C)OB(C(=Cc2cccc(N)c2C(=O)O)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

What is the InChIKey of 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

The InChIKey is JLDLYEANDQEKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BN2O6/c1-30(2)31(3,4)40-32(39-30)20(16-19-10-9-15-26(33)27(19)28(35)36)17-34-29(37)38-18-25-23-13-7-5-11-21(23)22-12-6-8-14-24(22)25/h5-16,25H,17-18,33H2,1-4H3,(H,34,37)(H,35,36).

What are the key properties of 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?

2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 540.43 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).