2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid

C32H46N3O11P — CID 91171245

IUPAC2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1
InChIInChI=1S/C32H46N3O11P/c1-3-28(29(36)37)35(2)30(33)34-47(40,45-24-12-22-43-31(38)41-20-10-18-26-14-6-4-7-15-26)46-25-13-23-44-32(39)42-21-11-19-27-16-8-5-9-17-27/h4-9,14-17,28H,3,10-13,18-25H2,1-2H3,(H,36,37)(H2,33,34,40)
InChIKeyKFDGKFKFFDGHKN-UHFFFAOYSA-N
MW679.70 g/mol
LogP5.59
Rot. Bonds22

About 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid

2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid (PubChem CID 91171245) has the molecular formula C32H46N3O11P and a molecular weight of 679.70 g/mol. Its IUPAC name is 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
PubChem CID91171245
Molecular FormulaC32H46N3O11P
Molecular Weight679.70 g/mol
Exact Mass679.29
IUPAC Name2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1
InChIInChI=1S/C32H46N3O11P/c1-3-28(29(36)37)35(2)30(33)34-47(40,45-24-12-22-43-31(38)41-20-10-18-26-14-6-4-7-15-26)46-25-13-23-44-32(39)42-21-11-19-27-16-8-5-9-17-27/h4-9,14-17,28H,3,10-13,18-25H2,1-2H3,(H,36,37)(H2,33,34,40)
InChIKeyKFDGKFKFFDGHKN-UHFFFAOYSA-N
XLogP5.59
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 55.59
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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Related Compounds

2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid (CID 91171245) is 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1.
What is the InChIKey of 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The InChIKey is KFDGKFKFFDGHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N3O11P/c1-3-28(29(36)37)35(2)30(33)34-47(40,45-24-12-22-43-31(38)41-20-10-18-26-14-6-4-7-15-26)46-25-13-23-44-32(39)42-21-11-19-27-16-8-5-9-17-27/h4-9,14-17,28H,3,10-13,18-25H2,1-2H3,(H,36,37)(H2,33,34,40).
What are the key properties of 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid has a molecular weight of 679.70 g/mol, XLogP of 5.59, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid is sourced from PubChem (CID 91171245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).