[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate

C16H25N2O9P — CID 89141094

IUPAC[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate
SMILESCCOP(=O)(CC(=O)Nc1ccc(OC(=O)CCCON(O)O)cc1)OCC
InChIInChI=1S/C16H25N2O9P/c1-3-25-28(23,26-4-2)12-15(19)17-13-7-9-14(10-8-13)27-16(20)6-5-11-24-18(21)22/h7-10,21-22H,3-6,11-12H2,1-2H3,(H,17,19)
InChIKeyAHBSEJAFPGBCBT-UHFFFAOYSA-N
MW420.36 g/mol
LogP2.59
Rot. Bonds13

About [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate

[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 89141094) has the molecular formula C16H25N2O9P and a molecular weight of 420.36 g/mol. Its IUPAC name is [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

Compound Name[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate
PubChem CID89141094
Molecular FormulaC16H25N2O9P
Molecular Weight420.36 g/mol
Exact Mass420.13
IUPAC Name[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate
SMILESCCOP(=O)(CC(=O)Nc1ccc(OC(=O)CCCON(O)O)cc1)OCC
InChIInChI=1S/C16H25N2O9P/c1-3-25-28(23,26-4-2)12-15(19)17-13-7-9-14(10-8-13)27-16(20)6-5-11-24-18(21)22/h7-10,21-22H,3-6,11-12H2,1-2H3,(H,17,19)
InChIKeyAHBSEJAFPGBCBT-UHFFFAOYSA-N
XLogP2.59
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-diethoxyphosphorylacetamide
CID 56955833
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
methyl 4-[(2-diethoxyphosphorylacetyl)amino]benzoate
CID 87383699
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
[4-[2-[6-(dihydroxyamino)oxyhexanoylamino]-3-[6-(dihydroxyamino)oxyhexoxy]-3-oxopropyl]phenyl] 6-(dihydroxyamino)oxyhexanoate
CID 89255390
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-(4-butoxyphenyl)butanamide
CID 4939679
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
[2-[(2-diethoxyphosphorylacetyl)amino]phenyl] carbamate
CID 175058324
bis(4-acetamidophenyl) propanedioate
CID 58435595

Frequently Asked Questions

What is the IUPAC name of [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate?
The IUPAC name of [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate (CID 89141094) is [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate.
What is the SMILES notation for [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate?
The canonical SMILES for [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate is CCOP(=O)(CC(=O)Nc1ccc(OC(=O)CCCON(O)O)cc1)OCC.
What is the InChIKey of [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate?
The InChIKey is AHBSEJAFPGBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O9P/c1-3-25-28(23,26-4-2)12-15(19)17-13-7-9-14(10-8-13)27-16(20)6-5-11-24-18(21)22/h7-10,21-22H,3-6,11-12H2,1-2H3,(H,17,19).
What are the key properties of [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate?
[4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 420.36 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-diethoxyphosphorylacetyl)amino]phenyl] 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 89141094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).