ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate

C18H22NO5P — CID 59132351

IUPACethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(Cc1ccc(N)cc1)Oc1ccccc1
InChIInChI=1S/C18H22NO5P/c1-3-22-18(20)14(2)23-25(21,24-17-7-5-4-6-8-17)13-15-9-11-16(19)12-10-15/h4-12,14H,3,13,19H2,1-2H3/t14-,25?/m0/s1
InChIKeyXSPUVRMUZRFKDS-GQBYZMJGSA-N
MW363.35 g/mol
LogP4.01
Rot. Bonds8

About ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 59132351) has the molecular formula C18H22NO5P and a molecular weight of 363.35 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
PubChem CID59132351
Molecular FormulaC18H22NO5P
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Nameethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](C)OP(=O)(Cc1ccc(N)cc1)Oc1ccccc1
InChIInChI=1S/C18H22NO5P/c1-3-22-18(20)14(2)23-25(21,24-17-7-5-4-6-8-17)13-15-9-11-16(19)12-10-15/h4-12,14H,3,13,19H2,1-2H3/t14-,25?/m0/s1
InChIKeyXSPUVRMUZRFKDS-GQBYZMJGSA-N
XLogP4.01
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
CID 58929000
ethyl (2R)-2-[phenoxy(prop-2-enyl)phosphoryl]oxypropanoate
CID 91195065
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl (2R)-2-[phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphoryl]oxypropanoate;phenoxy-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphinic acid
CID 162029161
2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid
CID 59810136
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2R)-2-diphenoxyphosphoryloxy-2-phenylacetate
CID 134943975
[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
CID 160967588
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
[benzyl(phenoxy)phosphoryl]oxymethanamine
CID 174833549
benzyl diphenoxyphosphorylmethyl carbonate
CID 162418615
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate (CID 59132351) is ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(Cc1ccc(N)cc1)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is XSPUVRMUZRFKDS-GQBYZMJGSA-N. The full InChI is InChI=1S/C18H22NO5P/c1-3-22-18(20)14(2)23-25(21,24-17-7-5-4-6-8-17)13-15-9-11-16(19)12-10-15/h4-12,14H,3,13,19H2,1-2H3/t14-,25?/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate?
ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 363.35 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-aminophenyl)methyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 59132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).