tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate

C28H34N4O5 — CID 174722779

About tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate

tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate (PubChem CID 174722779) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate
• PubChem CID: 174722779
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCCc1nccc(-c2ccc(N)cc2N)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H34N4O5/c1-28(2,3)37-25(33)18-35-15-7-10-24-26(32-27(34)36-17-19-8-5-4-6-9-19)22(13-14-31-24)21-12-11-20(29)16-23(21)30/h4-6,8-9,11-14,16H,7,10,15,17-18,29-30H2,1-3H3,(H,32,34)
• InChIKey: QAAYDAZHDMKZAW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 138.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.95
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': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate (CID 174722779) is tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate is CC(C)(C)OC(=O)COCCCc1nccc(-c2ccc(N)cc2N)c1NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate?

The InChIKey is QAAYDAZHDMKZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)37-25(33)18-35-15-7-10-24-26(32-27(34)36-17-19-8-5-4-6-9-19)22(13-14-31-24)21-12-11-20(29)16-23(21)30/h4-6,8-9,11-14,16H,7,10,15,17-18,29-30H2,1-3H3,(H,32,34).

What are the key properties of tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate?

tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate has a molecular weight of 506.60 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate is sourced from PubChem (CID 174722779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).