2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid

C24H46N3O11P — CID 91041436

IUPAC2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
SMILESCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(CC)C(=O)O)OC(OC(=O)OCCC)C(C)CC)C(C)CC
InChIInChI=1S/C24H46N3O11P/c1-9-14-33-23(30)35-20(16(6)11-3)37-39(32,26-22(25)27(8)18(13-5)19(28)29)38-21(17(7)12-4)36-24(31)34-15-10-2/h16-18,20-21H,9-15H2,1-8H3,(H,28,29)(H2,25,26,32)
InChIKeyGZMOQNFMMPFJEO-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.11
Rot. Bonds18

About 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid

2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid (PubChem CID 91041436) has the molecular formula C24H46N3O11P and a molecular weight of 583.62 g/mol. Its IUPAC name is 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
PubChem CID91041436
Molecular FormulaC24H46N3O11P
Molecular Weight583.62 g/mol
Exact Mass583.29
IUPAC Name2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
SMILESCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(CC)C(=O)O)OC(OC(=O)OCCC)C(C)CC)C(C)CC
InChIInChI=1S/C24H46N3O11P/c1-9-14-33-23(30)35-20(16(6)11-3)37-39(32,26-22(25)27(8)18(13-5)19(28)29)38-21(17(7)12-4)36-24(31)34-15-10-2/h16-18,20-21H,9-15H2,1-8H3,(H,28,29)(H2,25,26,32)
InChIKeyGZMOQNFMMPFJEO-UHFFFAOYSA-N
XLogP5.11
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid (CID 91041436) is 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid is CCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(CC)C(=O)O)OC(OC(=O)OCCC)C(C)CC)C(C)CC.
What is the InChIKey of 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid?
The InChIKey is GZMOQNFMMPFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N3O11P/c1-9-14-33-23(30)35-20(16(6)11-3)37-39(32,26-22(25)27(8)18(13-5)19(28)29)38-21(17(7)12-4)36-24(31)34-15-10-2/h16-18,20-21H,9-15H2,1-8H3,(H,28,29)(H2,25,26,32).
What are the key properties of 2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid?
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid has a molecular weight of 583.62 g/mol, XLogP of 5.11, 18 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-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid is sourced from PubChem (CID 91041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).