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

C18H34N3O11P — CID 140520240

IUPACethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)OCCOP(=O)(/N=C(\N)N(C)CC(=O)OCC)OCCOC(=O)OCCC
InChIInChI=1S/C18H34N3O11P/c1-5-8-27-17(23)29-10-12-31-33(25,32-13-11-30-18(24)28-9-6-2)20-16(19)21(4)14-15(22)26-7-3/h5-14H2,1-4H3,(H2,19,20,25)
InChIKeyLQOVCJGYZVEEQD-UHFFFAOYSA-N
MW499.45 g/mol
LogP2.06
Rot. Bonds16

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

ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 140520240) has the molecular formula C18H34N3O11P and a molecular weight of 499.45 g/mol. Its IUPAC name is ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID140520240
Molecular FormulaC18H34N3O11P
Molecular Weight499.45 g/mol
Exact Mass499.19
IUPAC Nameethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)OCCOP(=O)(/N=C(\N)N(C)CC(=O)OCC)OCCOC(=O)OCCC
InChIInChI=1S/C18H34N3O11P/c1-5-8-27-17(23)29-10-12-31-33(25,32-13-11-30-18(24)28-9-6-2)20-16(19)21(4)14-15(22)26-7-3/h5-14H2,1-4H3,(H2,19,20,25)
InChIKeyLQOVCJGYZVEEQD-UHFFFAOYSA-N
XLogP2.06
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 52.06
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-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
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
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 140520240) is ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCOC(=O)OCCOP(=O)(/N=C(\N)N(C)CC(=O)OCC)OCCOC(=O)OCCC.
What is the InChIKey of ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is LQOVCJGYZVEEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3O11P/c1-5-8-27-17(23)29-10-12-31-33(25,32-13-11-30-18(24)28-9-6-2)20-16(19)21(4)14-15(22)26-7-3/h5-14H2,1-4H3,(H2,19,20,25).
What are the key properties of ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 499.45 g/mol, XLogP of 2.06, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 140520240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).