butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C26H50N3O11P — CID 154363623

IUPACbutyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCCC)OCCCCOC(=O)OCCCC
InChIInChI=1S/C26H50N3O11P/c1-5-8-15-34-23(30)22-29(4)24(27)28-41(33,39-20-13-11-18-37-25(31)35-16-9-6-2)40-21-14-12-19-38-26(32)36-17-10-7-3/h5-22H2,1-4H3,(H2,27,28,33)
InChIKeyZJDDYQDOERMMJF-UHFFFAOYSA-N
MW611.67 g/mol
LogP5.18
Rot. Bonds24

About butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154363623) has the molecular formula C26H50N3O11P and a molecular weight of 611.67 g/mol. Its IUPAC name is butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154363623
Molecular FormulaC26H50N3O11P
Molecular Weight611.67 g/mol
Exact Mass611.32
IUPAC Namebutyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCCC)OCCCCOC(=O)OCCCC
InChIInChI=1S/C26H50N3O11P/c1-5-8-15-34-23(30)22-29(4)24(27)28-41(33,39-20-13-11-18-37-25(31)35-16-9-6-2)40-21-14-12-19-38-26(32)36-17-10-7-3/h5-22H2,1-4H3,(H2,27,28,33)
InChIKeyZJDDYQDOERMMJF-UHFFFAOYSA-N
XLogP5.18
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.18
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-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
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
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
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
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154363623) is butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCCC)OCCCCOC(=O)OCCCC.
What is the InChIKey of butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is ZJDDYQDOERMMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N3O11P/c1-5-8-15-34-23(30)22-29(4)24(27)28-41(33,39-20-13-11-18-37-25(31)35-16-9-6-2)40-21-14-12-19-38-26(32)36-17-10-7-3/h5-22H2,1-4H3,(H2,27,28,33).
What are the key properties of butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 611.67 g/mol, XLogP of 5.18, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154363623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).