ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate

C18H30N3O6P — CID 142774476

IUPACethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CCN)N(Oc1ccccc1)C(C)C(=O)OCC
InChIInChI=1S/C18H30N3O6P/c1-5-25-17(22)14(3)20-28(24,13-12-19)21(15(4)18(23)26-6-2)27-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13,19H2,1-4H3,(H,20,24)
InChIKeyTZAVJUQNVAXEJJ-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.93
Rot. Bonds12

About ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate

ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate (PubChem CID 142774476) has the molecular formula C18H30N3O6P and a molecular weight of 415.43 g/mol. Its IUPAC name is ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate
PubChem CID142774476
Molecular FormulaC18H30N3O6P
Molecular Weight415.43 g/mol
Exact Mass415.19
IUPAC Nameethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CCN)N(Oc1ccccc1)C(C)C(=O)OCC
InChIInChI=1S/C18H30N3O6P/c1-5-25-17(22)14(3)20-28(24,13-12-19)21(15(4)18(23)26-6-2)27-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13,19H2,1-4H3,(H,20,24)
InChIKeyTZAVJUQNVAXEJJ-UHFFFAOYSA-N
XLogP1.93
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
propyl 2-[[(1-fluoro-2,2-dimethylpropyl)-phenoxyphosphoryl]amino]propanoate
CID 176768681
(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate (CID 142774476) is ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(CCN)N(Oc1ccccc1)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate?
The InChIKey is TZAVJUQNVAXEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3O6P/c1-5-25-17(22)14(3)20-28(24,13-12-19)21(15(4)18(23)26-6-2)27-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13,19H2,1-4H3,(H,20,24).
What are the key properties of ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate?
ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate has a molecular weight of 415.43 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate is sourced from PubChem (CID 142774476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).