tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C29H40FN5O9 — CID 91504380

About tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 91504380) has the molecular formula C29H40FN5O9 and a molecular weight of 621.66 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 91504380
• Molecular Formula: C29H40FN5O9
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.28
• IUPAC Name: tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CN(CC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40FN5O9/c1-27(2,3)42-24(36)20(31)16-34(26(38)44-29(7,8)9)15-18-21(41-22-11-10-17(35(39)40)14-19(22)30)12-13-32-23(18)33-25(37)43-28(4,5)6/h10-14,20H,15-16,31H2,1-9H3,(H,32,33,37)
• InChIKey: XRZKXYAFIQUSBG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 185.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 91504380) is tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CN(CC(N)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is XRZKXYAFIQUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O9/c1-27(2,3)42-24(36)20(31)16-34(26(38)44-29(7,8)9)15-18-21(41-22-11-10-17(35(39)40)14-19(22)30)12-13-32-23(18)33-25(37)43-28(4,5)6/h10-14,20H,15-16,31H2,1-9H3,(H,32,33,37).

What are the key properties of tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 621.66 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 91504380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).