2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid

C24H25N4O7P — CID 91290414

IUPAC2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
SMILESNC(N)=Nc1cccc(C(OP(=O)(O)C(N)(C(=O)OCc2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H25N4O7P/c25-23(26)28-19-13-7-10-17(14-19)20(21(29)30)35-36(32,33)24(27,18-11-5-2-6-12-18)22(31)34-15-16-8-3-1-4-9-16/h1-14,20H,15,27H2,(H,29,30)(H,32,33)(H4,25,26,28)
InChIKeyVRQPIXVYARTPQH-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.47
Rot. Bonds10

About 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid

2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid (PubChem CID 91290414) has the molecular formula C24H25N4O7P and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
PubChem CID91290414
Molecular FormulaC24H25N4O7P
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
SMILESNC(N)=Nc1cccc(C(OP(=O)(O)C(N)(C(=O)OCc2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C24H25N4O7P/c25-23(26)28-19-13-7-10-17(14-19)20(21(29)30)35-36(32,33)24(27,18-11-5-2-6-12-18)22(31)34-15-16-8-3-1-4-9-16/h1-14,20H,15,27H2,(H,29,30)(H,32,33)(H4,25,26,28)
InChIKeyVRQPIXVYARTPQH-UHFFFAOYSA-N
XLogP2.47
TPSA200.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium
CID 91476371
3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid
CID 18386679
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 70415921
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
benzyl 2-amino-2-phenylpropanoate
CID 54322564
[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
CID 139724618
benzyl [diamino(phenyl)methyl] hydrogen phosphate
CID 150924129
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The IUPAC name of 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid (CID 91290414) is 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid.
What is the SMILES notation for 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The canonical SMILES for 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid is NC(N)=Nc1cccc(C(OP(=O)(O)C(N)(C(=O)OCc2ccccc2)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
The InChIKey is VRQPIXVYARTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O7P/c25-23(26)28-19-13-7-10-17(14-19)20(21(29)30)35-36(32,33)24(27,18-11-5-2-6-12-18)22(31)34-15-16-8-3-1-4-9-16/h1-14,20H,15,27H2,(H,29,30)(H,32,33)(H4,25,26,28).
What are the key properties of 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid?
2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid has a molecular weight of 512.46 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid is sourced from PubChem (CID 91290414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).