methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C25H48N3O11P — CID 154433187

IUPACmethyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)CC(=O)OC)OCCCCOC(=O)OCCCCC
InChIInChI=1S/C25H48N3O11P/c1-5-7-9-15-34-24(30)36-17-11-13-19-38-40(32,27-23(26)28(3)21-22(29)33-4)39-20-14-12-18-37-25(31)35-16-10-8-6-2/h5-21H2,1-4H3,(H2,26,27,32)
InChIKeyJEVRYTGFSXIUTM-UHFFFAOYSA-N
MW597.64 g/mol
LogP4.79
Rot. Bonds23

About methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154433187) has the molecular formula C25H48N3O11P and a molecular weight of 597.64 g/mol. Its IUPAC name is methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154433187
Molecular FormulaC25H48N3O11P
Molecular Weight597.64 g/mol
Exact Mass597.30
IUPAC Namemethyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)CC(=O)OC)OCCCCOC(=O)OCCCCC
InChIInChI=1S/C25H48N3O11P/c1-5-7-9-15-34-24(30)36-17-11-13-19-38-40(32,27-23(26)28(3)21-22(29)33-4)39-20-14-12-18-37-25(31)35-16-10-8-6-2/h5-21H2,1-4H3,(H2,26,27,32)
InChIKeyJEVRYTGFSXIUTM-UHFFFAOYSA-N
XLogP4.79
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 54.79
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
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372
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-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
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 methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154433187) is methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)CC(=O)OC)OCCCCOC(=O)OCCCCC.
What is the InChIKey of methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is JEVRYTGFSXIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N3O11P/c1-5-7-9-15-34-24(30)36-17-11-13-19-38-40(32,27-23(26)28(3)21-22(29)33-4)39-20-14-12-18-37-25(31)35-16-10-8-6-2/h5-21H2,1-4H3,(H2,26,27,32).
What are the key properties of methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 597.64 g/mol, XLogP of 4.79, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154433187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).