(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid

C24H39N4O9P — CID 90820712

About (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid

(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid (PubChem CID 90820712) has the molecular formula C24H39N4O9P and a molecular weight of 558.57 g/mol. Its IUPAC name is (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid.

Molecular Properties

• Compound Name: (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
• PubChem CID: 90820712
• Molecular Formula: C24H39N4O9P
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.25
• IUPAC Name: (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
• SMILES: COC(=O)C(OP(=O)(O)C(N)C(C)C)c1cccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C24H39N4O9P/c1-14(2)18(25)38(32,33)37-17(19(29)34-9)15-11-10-12-16(13-15)28(22(31)36-24(6,7)8)20(26)27-21(30)35-23(3,4)5/h10-14,17-18H,25H2,1-9H3,(H,32,33)(H2,26,27,30)
• InChIKey: SLORTKRGRHCKMM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 193.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?

The IUPAC name of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid (CID 90820712) is (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid.

What is the SMILES notation for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?

The canonical SMILES for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid is COC(=O)C(OP(=O)(O)C(N)C(C)C)c1cccc(N(C(=O)OC(C)(C)C)C(N)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?

The InChIKey is SLORTKRGRHCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N4O9P/c1-14(2)18(25)38(32,33)37-17(19(29)34-9)15-11-10-12-16(13-15)28(22(31)36-24(6,7)8)20(26)27-21(30)35-23(3,4)5/h10-14,17-18H,25H2,1-9H3,(H,32,33)(H2,26,27,30).

What are the key properties of (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid?

(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid has a molecular weight of 558.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid is sourced from PubChem (CID 90820712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).