2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid

C25H40N3O11P — CID 91498952

IUPAC2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCC
InChIInChI=1S/C25H40N3O11P/c1-4-34-24(31)36-15-9-11-17-38-40(33,39-18-12-10-16-37-25(32)35-5-2)27-23(26)28(3)21(22(29)30)19-20-13-7-6-8-14-20/h6-8,13-14,21H,4-5,9-12,15-19H2,1-3H3,(H,29,30)(H2,26,27,33)
InChIKeyKQBYDOXVNIFBPV-UHFFFAOYSA-N
MW589.58 g/mol
LogP3.98
Rot. Bonds19

About 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid

2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 91498952) has the molecular formula C25H40N3O11P and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID91498952
Molecular FormulaC25H40N3O11P
Molecular Weight589.58 g/mol
Exact Mass589.24
IUPAC Name2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCC
InChIInChI=1S/C25H40N3O11P/c1-4-34-24(31)36-15-9-11-17-38-40(33,39-18-12-10-16-37-25(32)35-5-2)27-23(26)28(3)21(22(29)30)19-20-13-7-6-8-14-20/h6-8,13-14,21H,4-5,9-12,15-19H2,1-3H3,(H,29,30)(H2,26,27,33)
InChIKeyKQBYDOXVNIFBPV-UHFFFAOYSA-N
XLogP3.98
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 53.98
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'}

Analyze 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
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
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
CID 86616691
ethyl 6-phenylhexyl carbonate
CID 67250774

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid (CID 91498952) is 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid is CCOC(=O)OCCCCOP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OCCCCOC(=O)OCC.
What is the InChIKey of 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is KQBYDOXVNIFBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N3O11P/c1-4-34-24(31)36-15-9-11-17-38-40(33,39-18-12-10-16-37-25(32)35-5-2)27-23(26)28(3)21(22(29)30)19-20-13-7-6-8-14-20/h6-8,13-14,21H,4-5,9-12,15-19H2,1-3H3,(H,29,30)(H2,26,27,33).
What are the key properties of 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid?
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 589.58 g/mol, XLogP of 3.98, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 91498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).