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

C26H50N3O11P — CID 140520360

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

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

butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 140520360) has the molecular formula C26H50N3O11P and a molecular weight of 611.67 g/mol. Its IUPAC name is butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID140520360
Molecular FormulaC26H50N3O11P
Molecular Weight611.67 g/mol
Exact Mass611.32
IUPAC Namebutyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCCOC(=O)OCCCOP(=O)(/N=C(\N)N(C)CC(=O)OCCCC)OCCCOC(=O)OCCCCC
InChIInChI=1S/C26H50N3O11P/c1-5-8-11-16-35-25(31)37-18-13-20-39-41(33,28-24(27)29(4)22-23(30)34-15-10-7-3)40-21-14-19-38-26(32)36-17-12-9-6-2/h5-22H2,1-4H3,(H2,27,28,33)
InChIKeyFHFIYKSFZWDCMJ-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-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
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
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
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-[[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-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 140520360) is butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCCOC(=O)OCCCOP(=O)(/N=C(\N)N(C)CC(=O)OCCCC)OCCCOC(=O)OCCCCC.
What is the InChIKey of butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is FHFIYKSFZWDCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N3O11P/c1-5-8-11-16-35-25(31)37-18-13-20-39-41(33,28-24(27)29(4)22-23(30)34-15-10-7-3)40-21-14-19-38-26(32)36-17-12-9-6-2/h5-22H2,1-4H3,(H2,27,28,33).
What are the key properties of butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)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-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 140520360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).