2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid

C24H46N3O11P — CID 91500657

IUPAC2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
SMILESCCCCCOC(=O)OCCOP(=O)(N=C(N)N(C)C(CCCC)C(=O)O)OCCOC(=O)OCCCCC
InChIInChI=1S/C24H46N3O11P/c1-5-8-11-14-33-23(30)35-16-18-37-39(32,38-19-17-36-24(31)34-15-12-9-6-2)26-22(25)27(4)20(21(28)29)13-10-7-3/h20H,5-19H2,1-4H3,(H,28,29)(H2,25,26,32)
InChIKeyKIEXZOJXRQALHW-UHFFFAOYSA-N
MW583.62 g/mol
LogP4.70
Rot. Bonds22

About 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid

2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid (PubChem CID 91500657) has the molecular formula C24H46N3O11P and a molecular weight of 583.62 g/mol. Its IUPAC name is 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
PubChem CID91500657
Molecular FormulaC24H46N3O11P
Molecular Weight583.62 g/mol
Exact Mass583.29
IUPAC Name2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
SMILESCCCCCOC(=O)OCCOP(=O)(N=C(N)N(C)C(CCCC)C(=O)O)OCCOC(=O)OCCCCC
InChIInChI=1S/C24H46N3O11P/c1-5-8-11-14-33-23(30)35-16-18-37-39(32,38-19-17-36-24(31)34-15-12-9-6-2)26-22(25)27(4)20(21(28)29)13-10-7-3/h20H,5-19H2,1-4H3,(H,28,29)(H2,25,26,32)
InChIKeyKIEXZOJXRQALHW-UHFFFAOYSA-N
XLogP4.70
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.70
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-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
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
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-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
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
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid?
The IUPAC name of 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid (CID 91500657) is 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid.
What is the SMILES notation for 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid?
The canonical SMILES for 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid is CCCCCOC(=O)OCCOP(=O)(N=C(N)N(C)C(CCCC)C(=O)O)OCCOC(=O)OCCCCC.
What is the InChIKey of 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid?
The InChIKey is KIEXZOJXRQALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N3O11P/c1-5-8-11-14-33-23(30)35-16-18-37-39(32,38-19-17-36-24(31)34-15-12-9-6-2)26-22(25)27(4)20(21(28)29)13-10-7-3/h20H,5-19H2,1-4H3,(H,28,29)(H2,25,26,32).
What are the key properties of 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid?
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid has a molecular weight of 583.62 g/mol, XLogP of 4.70, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid is sourced from PubChem (CID 91500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).