3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H14Br2F3NO4S — CID 142502136

About 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 142502136) has the molecular formula C14H14Br2F3NO4S and a molecular weight of 509.14 g/mol. Its IUPAC name is 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 142502136
• Molecular Formula: C14H14Br2F3NO4S
• Molecular Weight: 509.14 g/mol
• Exact Mass: 506.90
• IUPAC Name: 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CSc1c(F)c(F)c(Br)c(Br)c1F)C(=O)O
• InChI: InChI=1S/C14H14Br2F3NO4S/c1-14(2,3)24-13(23)20-5(12(21)22)4-25-11-9(18)7(16)6(15)8(17)10(11)19/h5H,4H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: OJZRETSRUOKMFH-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.14
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 142502136) is 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CSc1c(F)c(F)c(Br)c(Br)c1F)C(=O)O.

What is the InChIKey of 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is OJZRETSRUOKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2F3NO4S/c1-14(2,3)24-13(23)20-5(12(21)22)4-25-11-9(18)7(16)6(15)8(17)10(11)19/h5H,4H2,1-3H3,(H,20,23)(H,21,22).

What are the key properties of 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 509.14 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 142502136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).