dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate

C19H25BrF2N4O6 — CID 137446657

About dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate

dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate (PubChem CID 137446657) has the molecular formula C19H25BrF2N4O6 and a molecular weight of 523.33 g/mol. Its IUPAC name is dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate.

Molecular Properties

• Compound Name: dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate
• PubChem CID: 137446657
• Molecular Formula: C19H25BrF2N4O6
• Molecular Weight: 523.33 g/mol
• Exact Mass: 522.09
• IUPAC Name: dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate
• SMILES: COC(=O)/C(N)=C(\C(=O)OC)N(N)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(F)c1F
• InChI: InChI=1S/C19H25BrF2N4O6/c1-19(2,3)32-18(29)25-12(10-6-9(20)7-11(21)13(10)22)8-26(24)15(17(28)31-5)14(23)16(27)30-4/h6-7,12H,8,23-24H2,1-5H3,(H,25,29)/b15-14-
• InChIKey: TXLRUTFMDLVVRX-PFONDFGASA-N
• XLogP: 1.99
• TPSA: 146.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.33
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?

The IUPAC name of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate (CID 137446657) is dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate.

What is the SMILES notation for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?

The canonical SMILES for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate is COC(=O)/C(N)=C(\C(=O)OC)N(N)CC(NC(=O)OC(C)(C)C)c1cc(Br)cc(F)c1F.

What is the InChIKey of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?

The InChIKey is TXLRUTFMDLVVRX-PFONDFGASA-N. The full InChI is InChI=1S/C19H25BrF2N4O6/c1-19(2,3)32-18(29)25-12(10-6-9(20)7-11(21)13(10)22)8-26(24)15(17(28)31-5)14(23)16(27)30-4/h6-7,12H,8,23-24H2,1-5H3,(H,25,29)/b15-14-.

What are the key properties of dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate?

dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate has a molecular weight of 523.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (Z)-2-amino-3-[amino-[2-(5-bromo-2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]but-2-enedioate is sourced from PubChem (CID 137446657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).