methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride

C13H14Cl2FN5O4S — CID 137359768

About methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride

methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride (PubChem CID 137359768) has the molecular formula C13H14Cl2FN5O4S and a molecular weight of 426.26 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
• PubChem CID: 137359768
• Molecular Formula: C13H14Cl2FN5O4S
• Molecular Weight: 426.26 g/mol
• Exact Mass: 425.01
• IUPAC Name: methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
• SMILES: COC(=O)[C@@H](N)CSc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.Cl
• InChI: InChI=1S/C13H13ClFN5O4S.ClH/c1-23-13(21)9(16)5-25-12-10(19-24-20-12)11(18-22)17-6-2-3-8(15)7(14)4-6;/h2-4,9,22H,5,16H2,1H3,(H,17,18);1H/t9-;/m0./s1
• InChIKey: DPXDNMIRUFRQKJ-FVGYRXGTSA-N
• XLogP: 1.93
• TPSA: 135.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.26
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride?

The IUPAC name of methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride (CID 137359768) is methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride.

What is the SMILES notation for methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride?

The canonical SMILES for methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride is COC(=O)[C@@H](N)CSc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.Cl.

What is the InChIKey of methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride?

The InChIKey is DPXDNMIRUFRQKJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H13ClFN5O4S.ClH/c1-23-13(21)9(16)5-25-12-10(19-24-20-12)11(18-22)17-6-2-3-8(15)7(14)4-6;/h2-4,9,22H,5,16H2,1H3,(H,17,18);1H/t9-;/m0./s1.

What are the key properties of methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride?

methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride has a molecular weight of 426.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 137359768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).