propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

C31H44N3O11P — CID 154433242

IUPACpropan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCC(C)OC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCCc1ccccc1)OCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C31H44N3O11P/c1-25(2)45-28(35)24-34(3)29(32)33-46(38,43-20-10-18-39-30(36)41-22-16-26-12-6-4-7-13-26)44-21-11-19-40-31(37)42-23-17-27-14-8-5-9-15-27/h4-9,12-15,25H,10-11,16-24H2,1-3H3,(H2,32,33,38)
InChIKeyYGEGXEJAYHHKLC-UHFFFAOYSA-N
MW665.68 g/mol
LogP4.90
Rot. Bonds20

About propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154433242) has the molecular formula C31H44N3O11P and a molecular weight of 665.68 g/mol. Its IUPAC name is propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154433242
Molecular FormulaC31H44N3O11P
Molecular Weight665.68 g/mol
Exact Mass665.27
IUPAC Namepropan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCC(C)OC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCCc1ccccc1)OCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C31H44N3O11P/c1-25(2)45-28(35)24-34(3)29(32)33-46(38,43-20-10-18-39-30(36)41-22-16-26-12-6-4-7-13-26)44-21-11-19-40-31(37)42-23-17-27-14-8-5-9-15-27/h4-9,12-15,25H,10-11,16-24H2,1-3H3,(H2,32,33,38)
InChIKeyYGEGXEJAYHHKLC-UHFFFAOYSA-N
XLogP4.90
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 54.90
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-[[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
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 90887016
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154433242) is propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is CC(C)OC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OCCc1ccccc1)OCCCOC(=O)OCCc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is YGEGXEJAYHHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N3O11P/c1-25(2)45-28(35)24-34(3)29(32)33-46(38,43-20-10-18-39-30(36)41-22-16-26-12-6-4-7-13-26)44-21-11-19-40-31(37)42-23-17-27-14-8-5-9-15-27/h4-9,12-15,25H,10-11,16-24H2,1-3H3,(H2,32,33,38).
What are the key properties of propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 665.68 g/mol, XLogP of 4.90, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154433242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).