[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid

C13H20NO6P — CID 53387869

IUPAC[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid
SMILESCOCc1ccccc1C(CCN(O)C(C)=O)P(=O)(O)O
InChIInChI=1S/C13H20NO6P/c1-10(15)14(16)8-7-13(21(17,18)19)12-6-4-3-5-11(12)9-20-2/h3-6,13,16H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyNMDNXJBYPYZXRY-UHFFFAOYSA-N
MW317.28 g/mol
LogP1.68
Rot. Bonds7

About [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid

[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid (PubChem CID 53387869) has the molecular formula C13H20NO6P and a molecular weight of 317.28 g/mol. Its IUPAC name is [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid.

Molecular Properties

Compound Name[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid
PubChem CID53387869
Molecular FormulaC13H20NO6P
Molecular Weight317.28 g/mol
Exact Mass317.10
IUPAC Name[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid
SMILESCOCc1ccccc1C(CCN(O)C(C)=O)P(=O)(O)O
InChIInChI=1S/C13H20NO6P/c1-10(15)14(16)8-7-13(21(17,18)19)12-6-4-3-5-11(12)9-20-2/h3-6,13,16H,7-9H2,1-2H3,(H2,17,18,19)
InChIKeyNMDNXJBYPYZXRY-UHFFFAOYSA-N
XLogP1.68
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
2-methoxy-1-[2-(methoxymethyl)phenyl]ethanol
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5-[hydroxy-[2-(methoxymethyl)phenyl]methyl]furan-2-carboxylic acid
CID 106946154
1-[2-(methoxymethyl)phenyl]ethyl 2-oxoacetate
CID 150658576
2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
CID 62394663
[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid
CID 71816115
3-hydroxy-3-[2-(methoxymethyl)phenyl]propanenitrile
CID 79118792
2-(methoxymethyl)-N-methylbenzamide
CID 60753373
[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid
CID 54758042
2-[2-(methoxymethyl)phenyl]benzamide
CID 130398791
2-amino-4-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 62473216
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(methoxymethyl)benzamide
CID 79247451

Frequently Asked Questions

What is the IUPAC name of [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid?
The IUPAC name of [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid (CID 53387869) is [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid.
What is the SMILES notation for [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid?
The canonical SMILES for [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid is COCc1ccccc1C(CCN(O)C(C)=O)P(=O)(O)O.
What is the InChIKey of [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid?
The InChIKey is NMDNXJBYPYZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO6P/c1-10(15)14(16)8-7-13(21(17,18)19)12-6-4-3-5-11(12)9-20-2/h3-6,13,16H,7-9H2,1-2H3,(H2,17,18,19).
What are the key properties of [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid?
[3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid has a molecular weight of 317.28 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[acetyl(hydroxy)amino]-1-[2-(methoxymethyl)phenyl]propyl]phosphonic acid is sourced from PubChem (CID 53387869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).