ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C16H30N3O11P — CID 154316355

IUPACethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(N)=NP(=O)(OCCOC(=O)OCC)OCCOC(=O)OCC
InChIInChI=1S/C16H30N3O11P/c1-5-24-13(20)12-19(4)14(17)18-31(23,29-10-8-27-15(21)25-6-2)30-11-9-28-16(22)26-7-3/h5-12H2,1-4H3,(H2,17,18,23)
InChIKeyJZLUETCSVRGDOT-UHFFFAOYSA-N
MW471.40 g/mol
LogP1.28
Rot. Bonds14

About ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154316355) has the molecular formula C16H30N3O11P and a molecular weight of 471.40 g/mol. Its IUPAC name is ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154316355
Molecular FormulaC16H30N3O11P
Molecular Weight471.40 g/mol
Exact Mass471.16
IUPAC Nameethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C(N)=NP(=O)(OCCOC(=O)OCC)OCCOC(=O)OCC
InChIInChI=1S/C16H30N3O11P/c1-5-24-13(20)12-19(4)14(17)18-31(23,29-10-8-27-15(21)25-6-2)30-11-9-28-16(22)26-7-3/h5-12H2,1-4H3,(H2,17,18,23)
InChIKeyJZLUETCSVRGDOT-UHFFFAOYSA-N
XLogP1.28
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
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
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 91157861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154316355) is ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCOC(=O)CN(C)C(N)=NP(=O)(OCCOC(=O)OCC)OCCOC(=O)OCC.
What is the InChIKey of ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is JZLUETCSVRGDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3O11P/c1-5-24-13(20)12-19(4)14(17)18-31(23,29-10-8-27-15(21)25-6-2)30-11-9-28-16(22)26-7-3/h5-12H2,1-4H3,(H2,17,18,23).
What are the key properties of ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 471.40 g/mol, XLogP of 1.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154316355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).