3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid

C19H25ClN4O8S — CID 89346525

About 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid

3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 89346525) has the molecular formula C19H25ClN4O8S and a molecular weight of 504.95 g/mol. Its IUPAC name is 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid
• PubChem CID: 89346525
• Molecular Formula: C19H25ClN4O8S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.11
• IUPAC Name: 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid
• SMILES: CCc1nnc([C@@H](NC(=O)OC(C)(C)C)C(CC(N)=O)c2cc(Cl)cc(S(=O)(=O)O)c2O)o1
• InChI: InChI=1S/C19H25ClN4O8S/c1-5-14-23-24-17(31-14)15(22-18(27)32-19(2,3)4)10(8-13(21)25)11-6-9(20)7-12(16(11)26)33(28,29)30/h6-7,10,15,26H,5,8H2,1-4H3,(H2,21,25)(H,22,27)(H,28,29,30)/t10?,15-/m0/s1
• InChIKey: SZTUEQUAFBAHMU-WRXSAAJRSA-N
• XLogP: 2.46
• TPSA: 194.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid?

The IUPAC name of 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid (CID 89346525) is 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid.

What is the SMILES notation for 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid?

The canonical SMILES for 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid is CCc1nnc([C@@H](NC(=O)OC(C)(C)C)C(CC(N)=O)c2cc(Cl)cc(S(=O)(=O)O)c2O)o1.

What is the InChIKey of 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid?

The InChIKey is SZTUEQUAFBAHMU-WRXSAAJRSA-N. The full InChI is InChI=1S/C19H25ClN4O8S/c1-5-14-23-24-17(31-14)15(22-18(27)32-19(2,3)4)10(8-13(21)25)11-6-9(20)7-12(16(11)26)33(28,29)30/h6-7,10,15,26H,5,8H2,1-4H3,(H2,21,25)(H,22,27)(H,28,29,30)/t10?,15-/m0/s1.

What are the key properties of 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid?

3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 504.95 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-4-amino-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 89346525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).