butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate

C24H46N3O11P — CID 154433157

IUPACbutyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C
InChIInChI=1S/C24H46N3O11P/c1-9-12-15-32-19(28)16-27(8)22(25)26-39(31,37-20(17(4)5)35-23(29)33-13-10-2)38-21(18(6)7)36-24(30)34-14-11-3/h17-18,20-21H,9-16H2,1-8H3,(H2,25,26,31)
InChIKeyXIBIFZWRJPXSQJ-UHFFFAOYSA-N
MW583.62 g/mol
LogP4.81
Rot. Bonds18

About butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate

butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate (PubChem CID 154433157) has the molecular formula C24H46N3O11P and a molecular weight of 583.62 g/mol. Its IUPAC name is butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
PubChem CID154433157
Molecular FormulaC24H46N3O11P
Molecular Weight583.62 g/mol
Exact Mass583.29
IUPAC Namebutyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C
InChIInChI=1S/C24H46N3O11P/c1-9-12-15-32-19(28)16-27(8)22(25)26-39(31,37-20(17(4)5)35-23(29)33-13-10-2)38-21(18(6)7)36-24(30)34-14-11-3/h17-18,20-21H,9-16H2,1-8H3,(H2,25,26,31)
InChIKeyXIBIFZWRJPXSQJ-UHFFFAOYSA-N
XLogP4.81
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 54.81
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
CID 173178965
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
CID 91339530
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate (CID 154433157) is butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate is CCCCOC(=O)CN(C)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C.
What is the InChIKey of butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate?
The InChIKey is XIBIFZWRJPXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N3O11P/c1-9-12-15-32-19(28)16-27(8)22(25)26-39(31,37-20(17(4)5)35-23(29)33-13-10-2)38-21(18(6)7)36-24(30)34-14-11-3/h17-18,20-21H,9-16H2,1-8H3,(H2,25,26,31).
What are the key properties of butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate?
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate has a molecular weight of 583.62 g/mol, XLogP of 4.81, 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(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154433157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).