3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

C₂₁H₃₅N₂O₆P — CID 152753932

About 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid (PubChem CID 152753932) has the molecular formula C₂₁H₃₅N₂O₆P and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
• PubChem CID: 152753932
• Molecular Formula: C₂₁H₃₅N₂O₆P
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
• SMILES: CCOP(=O)(CC(C(=O)O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)C(C)C
• InChI: InChI=1S/C21H35N2O6P/c1-7-28-30(27,18(22)14(2)3)13-17(19(24)25)16-10-8-9-15(11-16)12-23-20(26)29-21(4,5)6/h8-11,14,17-18H,7,12-13,22H2,1-6H3,(H,23,26)(H,24,25)
• InChIKey: XOYUOYHQVSIKCY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid (CID 152753932) is 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid is CCOP(=O)(CC(C(=O)O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(N)C(C)C.

What is the InChIKey of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?

The InChIKey is XOYUOYHQVSIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O6P/c1-7-28-30(27,18(22)14(2)3)13-17(19(24)25)16-10-8-9-15(11-16)12-23-20(26)29-21(4,5)6/h8-11,14,17-18H,7,12-13,22H2,1-6H3,(H,23,26)(H,24,25).

What are the key properties of 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid?

3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid has a molecular weight of 442.49 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 152753932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152753932 — identifiers, structure, computed properties (public domain)

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