butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C20H38N3O11P — CID 154234214

IUPACbutyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCC)OCCCOC(=O)OCC
InChIInChI=1S/C20H38N3O11P/c1-5-8-11-30-17(24)16-23(4)18(21)22-35(27,33-14-9-12-31-19(25)28-6-2)34-15-10-13-32-20(26)29-7-3/h5-16H2,1-4H3,(H2,21,22,27)
InChIKeyFHMLREWHFCHDTR-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.84
Rot. Bonds18

About butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154234214) has the molecular formula C20H38N3O11P and a molecular weight of 527.51 g/mol. Its IUPAC name is butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154234214
Molecular FormulaC20H38N3O11P
Molecular Weight527.51 g/mol
Exact Mass527.22
IUPAC Namebutyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCC)OCCCOC(=O)OCC
InChIInChI=1S/C20H38N3O11P/c1-5-8-11-30-17(24)16-23(4)18(21)22-35(27,33-14-9-12-31-19(25)28-6-2)34-15-10-13-32-20(26)29-7-3/h5-16H2,1-4H3,(H2,21,22,27)
InChIKeyFHMLREWHFCHDTR-UHFFFAOYSA-N
XLogP2.84
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 52.84
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

butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
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
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
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
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154234214) is butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCC)OCCCOC(=O)OCC.
What is the InChIKey of butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is FHMLREWHFCHDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N3O11P/c1-5-8-11-30-17(24)16-23(4)18(21)22-35(27,33-14-9-12-31-19(25)28-6-2)34-15-10-13-32-20(26)29-7-3/h5-16H2,1-4H3,(H2,21,22,27).
What are the key properties of butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 527.51 g/mol, XLogP of 2.84, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154234214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).