2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid

C31H44N3O11P — CID 90697819

IUPAC2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C31H44N3O11P/c1-25(28(35)36)34(2)29(32)33-46(39,44-21-11-9-19-40-30(37)42-23-17-26-13-5-3-6-14-26)45-22-12-10-20-41-31(38)43-24-18-27-15-7-4-8-16-27/h3-8,13-16,25H,9-12,17-24H2,1-2H3,(H,35,36)(H2,32,33,39)
InChIKeyQPHMSYWJJPGCCJ-UHFFFAOYSA-N
MW665.68 g/mol
LogP5.20
Rot. Bonds21

About 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid

2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid (PubChem CID 90697819) has the molecular formula C31H44N3O11P and a molecular weight of 665.68 g/mol. Its IUPAC name is 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
PubChem CID90697819
Molecular FormulaC31H44N3O11P
Molecular Weight665.68 g/mol
Exact Mass665.27
IUPAC Name2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C31H44N3O11P/c1-25(28(35)36)34(2)29(32)33-46(39,44-21-11-9-19-40-30(37)42-23-17-26-13-5-3-6-14-26)45-22-12-10-20-41-31(38)43-24-18-27-15-7-4-8-16-27/h3-8,13-16,25H,9-12,17-24H2,1-2H3,(H,35,36)(H2,32,33,39)
InChIKeyQPHMSYWJJPGCCJ-UHFFFAOYSA-N
XLogP5.20
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid (CID 90697819) is 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1.
What is the InChIKey of 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The InChIKey is QPHMSYWJJPGCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N3O11P/c1-25(28(35)36)34(2)29(32)33-46(39,44-21-11-9-19-40-30(37)42-23-17-26-13-5-3-6-14-26)45-22-12-10-20-41-31(38)43-24-18-27-15-7-4-8-16-27/h3-8,13-16,25H,9-12,17-24H2,1-2H3,(H,35,36)(H2,32,33,39).
What are the key properties of 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid has a molecular weight of 665.68 g/mol, XLogP of 5.20, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid is sourced from PubChem (CID 90697819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).