ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

C15H24NO4P — CID 121310000

IUPACethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C15H24NO4P/c1-6-19-14(17)15(4,5)16-21(18,12(2)3)20-13-10-8-7-9-11-13/h7-12H,6H2,1-5H3,(H,16,18)
InChIKeyHEMMGIMWQZSOKV-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate

ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (PubChem CID 121310000) has the molecular formula C15H24NO4P and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
PubChem CID121310000
Molecular FormulaC15H24NO4P
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C
InChIInChI=1S/C15H24NO4P/c1-6-19-14(17)15(4,5)16-21(18,12(2)3)20-13-10-8-7-9-11-13/h7-12H,6H2,1-5H3,(H,16,18)
InChIKeyHEMMGIMWQZSOKV-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.60
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

benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
(2-ethoxycarbonylphenoxy)-N-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid
CID 69000483
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]butanoate
CID 123387305
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
propan-2-yl 2-[[tert-butyl(phenoxy)phosphoryl]amino]-2-methylpropanoate
CID 126647585
ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 72701115
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 138655609

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate (CID 121310000) is ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is CCOC(=O)C(C)(C)NP(=O)(Oc1ccccc1)C(C)C.
What is the InChIKey of ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
The InChIKey is HEMMGIMWQZSOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4P/c1-6-19-14(17)15(4,5)16-21(18,12(2)3)20-13-10-8-7-9-11-13/h7-12H,6H2,1-5H3,(H,16,18).
What are the key properties of ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate?
ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate is sourced from PubChem (CID 121310000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).