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

C33H48N3O11P — CID 90887016

IUPAC2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(OC(=O)OCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCc1ccccc1)C(C)C
InChIInChI=1S/C33H48N3O11P/c1-22(2)27(28(37)38)36(7)31(34)35-48(41,46-29(23(3)4)44-32(39)42-20-18-25-14-10-8-11-15-25)47-30(24(5)6)45-33(40)43-21-19-26-16-12-9-13-17-26/h8-17,22-24,27,29-30H,18-21H2,1-7H3,(H,37,38)(H2,34,35,41)
InChIKeyRRNQOHMCFSBKST-UHFFFAOYSA-N
MW693.73 g/mol
LogP6.24
Rot. Bonds18

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

2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 90887016) has the molecular formula C33H48N3O11P and a molecular weight of 693.73 g/mol. Its IUPAC name is 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
PubChem CID90887016
Molecular FormulaC33H48N3O11P
Molecular Weight693.73 g/mol
Exact Mass693.30
IUPAC Name2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(OC(=O)OCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCc1ccccc1)C(C)C
InChIInChI=1S/C33H48N3O11P/c1-22(2)27(28(37)38)36(7)31(34)35-48(41,46-29(23(3)4)44-32(39)42-20-18-25-14-10-8-11-15-25)47-30(24(5)6)45-33(40)43-21-19-26-16-12-9-13-17-26/h8-17,22-24,27,29-30H,18-21H2,1-7H3,(H,37,38)(H2,34,35,41)
InChIKeyRRNQOHMCFSBKST-UHFFFAOYSA-N
XLogP6.24
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 56.24
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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Related Compounds

2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
1-iodoethyl 2-phenylethyl carbonate
CID 23449049
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
CID 86616691

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid (CID 90887016) is 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid is CC(C)C(OC(=O)OCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C(C)C)OC(OC(=O)OCCc1ccccc1)C(C)C.
What is the InChIKey of 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is RRNQOHMCFSBKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N3O11P/c1-22(2)27(28(37)38)36(7)31(34)35-48(41,46-29(23(3)4)44-32(39)42-20-18-25-14-10-8-11-15-25)47-30(24(5)6)45-33(40)43-21-19-26-16-12-9-13-17-26/h8-17,22-24,27,29-30H,18-21H2,1-7H3,(H,37,38)(H2,34,35,41).
What are the key properties of 2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid?
2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 693.73 g/mol, XLogP of 6.24, 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-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 90887016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).