[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid

C13H21NO8P2 — CID 90923448

IUPAC[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid
SMILESCC(CCN(C=O)OCc1ccccc1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H21NO8P2/c1-11(13(23(16,17)18)24(19,20)21)7-8-14(10-15)22-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyCAJPTJFHNQHUMH-UHFFFAOYSA-N
MW381.26 g/mol
LogP1.28
Rot. Bonds10

About [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid

[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid (PubChem CID 90923448) has the molecular formula C13H21NO8P2 and a molecular weight of 381.26 g/mol. Its IUPAC name is [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid
PubChem CID90923448
Molecular FormulaC13H21NO8P2
Molecular Weight381.26 g/mol
Exact Mass381.07
IUPAC Name[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid
SMILESCC(CCN(C=O)OCc1ccccc1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H21NO8P2/c1-11(13(23(16,17)18)24(19,20)21)7-8-14(10-15)22-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyCAJPTJFHNQHUMH-UHFFFAOYSA-N
XLogP1.28
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic 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

4-[formyl(phenylmethoxy)amino]-2-hydroxybutanoic acid
CID 21475226
N-(3-diethoxyphosphoryl-3-phenylpropyl)-N-phenylmethoxyformamide
CID 11315702
N-pentyl-N-phenylmethoxyformamide
CID 88956477
N-(4-hydroxybutyl)-N-phenylmethoxyformamide
CID 87139283
N-(8-hydroxyoctyl)-N-phenylmethoxyformamide
CID 57042155
2-[[formyl(phenylmethoxy)amino]methyl]-4-methylpentanoic acid
CID 19367512
[(3R,4R,5S)-6-[formyl(phenylmethoxy)amino]-3,4,5-trihydroxyhexyl]-methoxy-oxophosphanium
CID 90138759
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
1-phenylmethoxyethylphosphonic acid
CID 174787824
N-methyl-N-phenylmethoxyformamide
CID 57089495
methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate
CID 57082601
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-phenylmethoxyformamide
CID 57164211

Frequently Asked Questions

What is the IUPAC name of [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid (CID 90923448) is [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid is CC(CCN(C=O)OCc1ccccc1)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid?
The InChIKey is CAJPTJFHNQHUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8P2/c1-11(13(23(16,17)18)24(19,20)21)7-8-14(10-15)22-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid?
[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid has a molecular weight of 381.26 g/mol, XLogP of 1.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 90923448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).