2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid

C22H40N3O11P — CID 91157861

IUPAC2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILESCCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OCCCOC(=O)OCC
InChIInChI=1S/C22H40N3O11P/c1-4-31-21(28)33-13-9-15-35-37(30,36-16-10-14-34-22(29)32-5-2)24-20(23)25(3)18(19(26)27)17-11-7-6-8-12-17/h17-18H,4-16H2,1-3H3,(H,26,27)(H2,23,24,30)
InChIKeySTLITXWQRREFFS-UHFFFAOYSA-N
MW553.55 g/mol
LogP3.53
Rot. Bonds16

About 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid

2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid (PubChem CID 91157861) has the molecular formula C22H40N3O11P and a molecular weight of 553.55 g/mol. Its IUPAC name is 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
PubChem CID91157861
Molecular FormulaC22H40N3O11P
Molecular Weight553.55 g/mol
Exact Mass553.24
IUPAC Name2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILESCCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OCCCOC(=O)OCC
InChIInChI=1S/C22H40N3O11P/c1-4-31-21(28)33-13-9-15-35-37(30,36-16-10-14-34-22(29)32-5-2)24-20(23)25(3)18(19(26)27)17-11-7-6-8-12-17/h17-18H,4-16H2,1-3H3,(H,26,27)(H2,23,24,30)
InChIKeySTLITXWQRREFFS-UHFFFAOYSA-N
XLogP3.53
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
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
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
(2S)-2-cyclohexyl-2-(dimethylamino)acetic acid
CID 93297325
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid (CID 91157861) is 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid is CCOC(=O)OCCCOP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OCCCOC(=O)OCC.
What is the InChIKey of 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The InChIKey is STLITXWQRREFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N3O11P/c1-4-31-21(28)33-13-9-15-35-37(30,36-16-10-14-34-22(29)32-5-2)24-20(23)25(3)18(19(26)27)17-11-7-6-8-12-17/h17-18H,4-16H2,1-3H3,(H,26,27)(H2,23,24,30).
What are the key properties of 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid has a molecular weight of 553.55 g/mol, XLogP of 3.53, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid is sourced from PubChem (CID 91157861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).