benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate

C17H26N3O7P — CID 170025059

IUPACbenzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate
SMILESCCOP(=O)(OCC)C(C)NC(=O)N(CCC(=O)OCc1ccccc1)N=O
InChIInChI=1S/C17H26N3O7P/c1-4-26-28(24,27-5-2)14(3)18-17(22)20(19-23)12-11-16(21)25-13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,22)
InChIKeyYOQGQXVQKFYFKN-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.42
Rot. Bonds12

About benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate

benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate (PubChem CID 170025059) has the molecular formula C17H26N3O7P and a molecular weight of 415.38 g/mol. Its IUPAC name is benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate
PubChem CID170025059
Molecular FormulaC17H26N3O7P
Molecular Weight415.38 g/mol
Exact Mass415.15
IUPAC Namebenzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate
SMILESCCOP(=O)(OCC)C(C)NC(=O)N(CCC(=O)OCc1ccccc1)N=O
InChIInChI=1S/C17H26N3O7P/c1-4-26-28(24,27-5-2)14(3)18-17(22)20(19-23)12-11-16(21)25-13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,22)
InChIKeyYOQGQXVQKFYFKN-UHFFFAOYSA-N
XLogP3.42
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
(4-methoxyphenyl)methyl N-(1-diethoxyphosphorylethyl)carbamate
CID 131858581
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[1-(1-diethoxyphosphorylethylamino)-3-(1H-indol-2-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 134929256
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-[2-methoxyethyl-[2-[2-methoxyethyl-[2-[2-methoxyethyl(propanoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 118137228
benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220
[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid
CID 154702034
(3-oxo-3-phenylmethoxypropoxy)phosphonamidic acid
CID 154500880
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 4-oxoheptanoate
CID 172815327
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate?
The IUPAC name of benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate (CID 170025059) is benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate.
What is the SMILES notation for benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate?
The canonical SMILES for benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate is CCOP(=O)(OCC)C(C)NC(=O)N(CCC(=O)OCc1ccccc1)N=O.
What is the InChIKey of benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate?
The InChIKey is YOQGQXVQKFYFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O7P/c1-4-26-28(24,27-5-2)14(3)18-17(22)20(19-23)12-11-16(21)25-13-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,18,22).
What are the key properties of benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate?
benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate has a molecular weight of 415.38 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-diethoxyphosphorylethylcarbamoyl(nitroso)amino]propanoate is sourced from PubChem (CID 170025059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).