tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

C32H53N2O9P — CID 140836392

About tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (PubChem CID 140836392) has the molecular formula C32H53N2O9P and a molecular weight of 640.76 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
• PubChem CID: 140836392
• Molecular Formula: C32H53N2O9P
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.35
• IUPAC Name: tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate
• SMILES: CCOP1(=O)CCN(Cc2ccccc2O)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H53N2O9P/c1-11-40-44(39)21-20-33(22-24-16-12-13-17-25(24)35)23-32(44,26(36)41-29(2,3)4)18-14-15-19-34(27(37)42-30(5,6)7)28(38)43-31(8,9)10/h12-13,16-17,35H,11,14-15,18-23H2,1-10H3
• InChIKey: WWTFWDGYNLDIAE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The IUPAC name of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate (CID 140836392) is tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is CCOP1(=O)CCN(Cc2ccccc2O)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

The InChIKey is WWTFWDGYNLDIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N2O9P/c1-11-40-44(39)21-20-33(22-24-16-12-13-17-25(24)35)23-32(44,26(36)41-29(2,3)4)18-14-15-19-34(27(37)42-30(5,6)7)28(38)43-31(8,9)10/h12-13,16-17,35H,11,14-15,18-23H2,1-10H3.

What are the key properties of tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate?

tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate has a molecular weight of 640.76 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-1-[(2-hydroxyphenyl)methyl]-4-oxo-1,4λ5-azaphosphinane-3-carboxylate is sourced from PubChem (CID 140836392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).