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

C30H58N3O11P — CID 90804723

IUPAC2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
SMILESCCCCCCCCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(CC)C(=O)O)OCCCOC(=O)OCCCCCCCC
InChIInChI=1S/C30H58N3O11P/c1-5-8-10-12-14-16-20-39-29(36)41-22-18-24-43-45(38,32-28(31)33(4)26(7-3)27(34)35)44-25-19-23-42-30(37)40-21-17-15-13-11-9-6-2/h26H,5-25H2,1-4H3,(H,34,35)(H2,31,32,38)
InChIKeyHVXHHIMLGKKYRY-UHFFFAOYSA-N
MW667.78 g/mol
LogP7.05
Rot. Bonds28

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

2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid (PubChem CID 90804723) has the molecular formula C30H58N3O11P and a molecular weight of 667.78 g/mol. Its IUPAC name is 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
PubChem CID90804723
Molecular FormulaC30H58N3O11P
Molecular Weight667.78 g/mol
Exact Mass667.38
IUPAC Name2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
SMILESCCCCCCCCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(CC)C(=O)O)OCCCOC(=O)OCCCCCCCC
InChIInChI=1S/C30H58N3O11P/c1-5-8-10-12-14-16-20-39-29(36)41-22-18-24-43-45(38,32-28(31)33(4)26(7-3)27(34)35)44-25-19-23-42-30(37)40-21-17-15-13-11-9-6-2/h26H,5-25H2,1-4H3,(H,34,35)(H2,31,32,38)
InChIKeyHVXHHIMLGKKYRY-UHFFFAOYSA-N
XLogP7.05
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 57.05
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(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 91157861
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid (CID 90804723) is 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid is CCCCCCCCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(CC)C(=O)O)OCCCOC(=O)OCCCCCCCC.
What is the InChIKey of 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
The InChIKey is HVXHHIMLGKKYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N3O11P/c1-5-8-10-12-14-16-20-39-29(36)41-22-18-24-43-45(38,32-28(31)33(4)26(7-3)27(34)35)44-25-19-23-42-30(37)40-21-17-15-13-11-9-6-2/h26H,5-25H2,1-4H3,(H,34,35)(H2,31,32,38).
What are the key properties of 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid?
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid has a molecular weight of 667.78 g/mol, XLogP of 7.05, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid is sourced from PubChem (CID 90804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).