benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate

C18H22NO4P — CID 143327358

IUPACbenzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)(NP(C)(=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22NO4P/c1-18(2,17(20)22-14-15-10-6-4-7-11-15)19-24(3,21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,21)
InChIKeyXKXFBUKLGAHPIL-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.00
Rot. Bonds7

About benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate

benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 143327358) has the molecular formula C18H22NO4P and a molecular weight of 347.35 g/mol. Its IUPAC name is benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID143327358
Molecular FormulaC18H22NO4P
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namebenzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)(NP(C)(=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22NO4P/c1-18(2,17(20)22-14-15-10-6-4-7-11-15)19-24(3,21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,21)
InChIKeyXKXFBUKLGAHPIL-UHFFFAOYSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 121310000
methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
CID 143327879
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
benzyl 3-hydrazinyl-2,2-dimethyl-3-oxopropanoate
CID 134573796
benzyl N-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
CID 53323959
[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
CID 143327876
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl diphenoxyphosphorylmethyl carbonate
CID 162418615
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (CID 143327358) is benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate is CC(C)(NP(C)(=O)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is XKXFBUKLGAHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO4P/c1-18(2,17(20)22-14-15-10-6-4-7-11-15)19-24(3,21)23-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,21).
What are the key properties of benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 347.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 143327358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).