3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

C31H46N3O9P — CID 135365481

About 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (PubChem CID 135365481) has the molecular formula C31H46N3O9P and a molecular weight of 635.70 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
• PubChem CID: 135365481
• Molecular Formula: C31H46N3O9P
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.30
• IUPAC Name: 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid
• SMILES: CCOP1(=O)CCN(Cc2cnoc2-c2ccccc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H46N3O9P/c1-8-40-44(39)19-18-33(21-24-20-32-43-25(24)23-14-10-9-11-15-23)22-31(44,26(35)36)16-12-13-17-34(27(37)41-29(2,3)4)28(38)42-30(5,6)7/h9-11,14-15,20H,8,12-13,16-19,21-22H2,1-7H3,(H,35,36)
• InChIKey: QJTUJFPLHWULTB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 148.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid (CID 135365481) is 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid.

What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is CCOP1(=O)CCN(Cc2cnoc2-c2ccccc2)CC1(CCCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

The InChIKey is QJTUJFPLHWULTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N3O9P/c1-8-40-44(39)19-18-33(21-24-20-32-43-25(24)23-14-10-9-11-15-23)22-31(44,26(35)36)16-12-13-17-34(27(37)41-29(2,3)4)28(38)42-30(5,6)7/h9-11,14-15,20H,8,12-13,16-19,21-22H2,1-7H3,(H,35,36).

What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid?

3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid has a molecular weight of 635.70 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-4-ethoxy-4-oxo-1-[(5-phenyl-1,2-oxazol-4-yl)methyl]-1,4λ5-azaphosphinane-3-carboxylic acid is sourced from PubChem (CID 135365481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).