2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid

C32H35BN2O8S — CID 170812071

About 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid

2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid (PubChem CID 170812071) has the molecular formula C32H35BN2O8S and a molecular weight of 618.52 g/mol. Its IUPAC name is 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid
• PubChem CID: 170812071
• Molecular Formula: C32H35BN2O8S
• Molecular Weight: 618.52 g/mol
• Exact Mass: 618.22
• IUPAC Name: 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid
• SMILES: CC1(C)OB(C(=Cc2ccc(S(=O)(=O)NCC(=O)O)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
• InChI: InChI=1S/C32H35BN2O8S/c1-31(2)32(3,4)43-33(42-31)22(17-21-13-15-23(16-14-21)44(39,40)35-19-29(36)37)18-34-30(38)41-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-17,28,35H,18-20H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: HTXGALXCKSXWSG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid (CID 170812071) is 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid.

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

The canonical SMILES for 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid is CC1(C)OB(C(=Cc2ccc(S(=O)(=O)NCC(=O)O)cc2)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.

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

The InChIKey is HTXGALXCKSXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BN2O8S/c1-31(2)32(3,4)43-33(42-31)22(17-21-13-15-23(16-14-21)44(39,40)35-19-29(36)37)18-34-30(38)41-20-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-17,28,35H,18-20H2,1-4H3,(H,34,38)(H,36,37).

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

2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 618.52 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 170812071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).