2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid

C23H44N3O11P — CID 91449622

IUPAC2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
SMILESCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(C)C(=O)O)OCCCCOC(=O)OCCCC
InChIInChI=1S/C23H44N3O11P/c1-5-7-13-32-22(29)34-15-9-11-17-36-38(31,25-21(24)26(4)19(3)20(27)28)37-18-12-10-16-35-23(30)33-14-8-6-2/h19H,5-18H2,1-4H3,(H,27,28)(H2,24,25,31)
InChIKeyJWSXMEPHDTYIBZ-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.31
Rot. Bonds21

About 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid

2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid (PubChem CID 91449622) has the molecular formula C23H44N3O11P and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
PubChem CID91449622
Molecular FormulaC23H44N3O11P
Molecular Weight569.59 g/mol
Exact Mass569.27
IUPAC Name2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
SMILESCCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(C)C(=O)O)OCCCCOC(=O)OCCCC
InChIInChI=1S/C23H44N3O11P/c1-5-7-13-32-22(29)34-15-9-11-17-36-38(31,25-21(24)26(4)19(3)20(27)28)37-18-12-10-16-35-23(30)33-14-8-6-2/h19H,5-18H2,1-4H3,(H,27,28)(H2,24,25,31)
InChIKeyJWSXMEPHDTYIBZ-UHFFFAOYSA-N
XLogP4.31
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.31
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-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
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
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 91157861
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid (CID 91449622) is 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid is CCCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(C)C(=O)O)OCCCCOC(=O)OCCCC.
What is the InChIKey of 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
The InChIKey is JWSXMEPHDTYIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N3O11P/c1-5-7-13-32-22(29)34-15-9-11-17-36-38(31,25-21(24)26(4)19(3)20(27)28)37-18-12-10-16-35-23(30)33-14-8-6-2/h19H,5-18H2,1-4H3,(H,27,28)(H2,24,25,31).
What are the key properties of 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid?
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid has a molecular weight of 569.59 g/mol, XLogP of 4.31, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid is sourced from PubChem (CID 91449622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).