2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid

C27H52N3O11P — CID 91378113

IUPAC2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
SMILESCCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C27H52N3O11P/c1-10-12-14-16-36-26(33)38-23(19(5)6)40-42(35,29-25(28)30(9)21(18(3)4)22(31)32)41-24(20(7)8)39-27(34)37-17-15-13-11-2/h18-21,23-24H,10-17H2,1-9H3,(H,31,32)(H2,28,29,35)
InChIKeyCLXKAGTUEKIBCE-UHFFFAOYSA-N
MW625.70 g/mol
LogP6.13
Rot. Bonds20

About 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid

2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 91378113) has the molecular formula C27H52N3O11P and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
PubChem CID91378113
Molecular FormulaC27H52N3O11P
Molecular Weight625.70 g/mol
Exact Mass625.33
IUPAC Name2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
SMILESCCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C27H52N3O11P/c1-10-12-14-16-36-26(33)38-23(19(5)6)40-42(35,29-25(28)30(9)21(18(3)4)22(31)32)41-24(20(7)8)39-27(34)37-17-15-13-11-2/h18-21,23-24H,10-17H2,1-9H3,(H,31,32)(H2,28,29,35)
InChIKeyCLXKAGTUEKIBCE-UHFFFAOYSA-N
XLogP6.13
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
CID 91339530
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
CID 173178965
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

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid (CID 91378113) is 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid is CCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCCCC)C(C)C)C(C)C.
What is the InChIKey of 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is CLXKAGTUEKIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N3O11P/c1-10-12-14-16-36-26(33)38-23(19(5)6)40-42(35,29-25(28)30(9)21(18(3)4)22(31)32)41-24(20(7)8)39-27(34)37-17-15-13-11-2/h18-21,23-24H,10-17H2,1-9H3,(H,31,32)(H2,28,29,35).
What are the key properties of 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 625.70 g/mol, XLogP of 6.13, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 91378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).