(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid

C17H20Br2N4O6S2 — CID 22946557

About (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid

(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid (PubChem CID 22946557) has the molecular formula C17H20Br2N4O6S2 and a molecular weight of 600.31 g/mol. Its IUPAC name is (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
• PubChem CID: 22946557
• Molecular Formula: C17H20Br2N4O6S2
• Molecular Weight: 600.31 g/mol
• Exact Mass: 597.92
• IUPAC Name: (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2cc(Br)c(Br)s2)C(=O)O)cc1
• InChI: InChI=1S/C17H20Br2N4O6S2/c18-12-9-14(30-15(12)19)31(26,27)23-13(16(24)25)8-10-2-4-11(5-3-10)28-6-1-7-29-22-17(20)21/h2-5,9,13,23H,1,6-8H2,(H,24,25)(H4,20,21,22)/t13-/m0/s1
• InChIKey: MFUJLRAWZYUGAC-ZDUSSCGKSA-N
• XLogP: 2.22
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.31
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid (CID 22946557) is (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)c2cc(Br)c(Br)s2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid?

The InChIKey is MFUJLRAWZYUGAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20Br2N4O6S2/c18-12-9-14(30-15(12)19)31(26,27)23-13(16(24)25)8-10-2-4-11(5-3-10)28-6-1-7-29-22-17(20)21/h2-5,9,13,23H,1,6-8H2,(H,24,25)(H4,20,21,22)/t13-/m0/s1.

What are the key properties of (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid?

(2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid has a molecular weight of 600.31 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(4,5-dibromothiophen-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22946557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).