2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C33H33N3O5S — CID 154239117

About 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 154239117) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 154239117
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: CCCCOC(=O)C1(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1
• InChI: InChI=1S/C33H33N3O5S/c1-2-3-22-40-30(39)32(20-13-21-32)41-36-28(29(37)38)27-23-42-31(34-27)35-33(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,23H,2-3,13,20-22H2,1H3,(H,34,35)(H,37,38)
• InChIKey: JXDNXNSUPJRROF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 154239117) is 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CCCCOC(=O)C1(ON=C(C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CCC1.

What is the InChIKey of 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is JXDNXNSUPJRROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-2-3-22-40-30(39)32(20-13-21-32)41-36-28(29(37)38)27-23-42-31(34-27)35-33(24-14-7-4-8-15-24,25-16-9-5-10-17-25)26-18-11-6-12-19-26/h4-12,14-19,23H,2-3,13,20-22H2,1H3,(H,34,35)(H,37,38).

What are the key properties of 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 583.71 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-butoxycarbonylcyclobutyl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 154239117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).