2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid

C31H52N3O11P — CID 90761533

IUPAC2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCCCCC
InChIInChI=1S/C31H52N3O11P/c1-4-6-11-19-40-30(37)42-21-13-15-23-44-46(39,45-24-16-14-22-43-31(38)41-20-12-7-5-2)33-29(32)34(3)27(28(35)36)25-26-17-9-8-10-18-26/h8-10,17-18,27H,4-7,11-16,19-25H2,1-3H3,(H,35,36)(H2,32,33,39)
InChIKeyRIEOQZQDQFPBFR-UHFFFAOYSA-N
MW673.74 g/mol
LogP6.32
Rot. Bonds25

About 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid

2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 90761533) has the molecular formula C31H52N3O11P and a molecular weight of 673.74 g/mol. Its IUPAC name is 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID90761533
Molecular FormulaC31H52N3O11P
Molecular Weight673.74 g/mol
Exact Mass673.33
IUPAC Name2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCCCCC
InChIInChI=1S/C31H52N3O11P/c1-4-6-11-19-40-30(37)42-21-13-15-23-44-46(39,45-24-16-14-22-43-31(38)41-20-12-7-5-2)33-29(32)34(3)27(28(35)36)25-26-17-9-8-10-18-26/h8-10,17-18,27H,4-7,11-16,19-25H2,1-3H3,(H,35,36)(H2,32,33,39)
InChIKeyRIEOQZQDQFPBFR-UHFFFAOYSA-N
XLogP6.32
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 56.32
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(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
CID 86616691

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid (CID 90761533) is 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid is CCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCCCCC.
What is the InChIKey of 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is RIEOQZQDQFPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N3O11P/c1-4-6-11-19-40-30(37)42-21-13-15-23-44-46(39,45-24-16-14-22-43-31(38)41-20-12-7-5-2)33-29(32)34(3)27(28(35)36)25-26-17-9-8-10-18-26/h8-10,17-18,27H,4-7,11-16,19-25H2,1-3H3,(H,35,36)(H2,32,33,39).
What are the key properties of 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 673.74 g/mol, XLogP of 6.32, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90761533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).