2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C32H34N4O5S — CID 91290496

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 91290496) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 91290496
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C32H34N4O5S/c1-31(2,3)41-30(39)33-20-13-21-40-36-27(28(37)38)26-22-42-29(34-26)35-32(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-12,14-19,22H,13,20-21H2,1-3H3,(H,33,39)(H,34,35)(H,37,38)
• InChIKey: VKEJDKYNHHVTNC-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 91290496) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)NCCCON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is VKEJDKYNHHVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-31(2,3)41-30(39)33-20-13-21-40-36-27(28(37)38)26-22-42-29(34-26)35-32(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-12,14-19,22H,13,20-21H2,1-3H3,(H,33,39)(H,34,35)(H,37,38).

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

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 586.71 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 91290496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).