ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate

C23H30NO9PS — CID 86727966

IUPACethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30NO9PS/c1-5-30-22(25)16-11-18-9-7-8-10-21(18)33-34(27,24-17(3)23(26)31-6-2)32-19-12-14-20(15-13-19)35(4,28)29/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,24,27)/t17-,34?/m0/s1
InChIKeyUWAPHECNJWZNEL-PJEDDKAUSA-N
MW527.53 g/mol
LogP3.69
Rot. Bonds13

About ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate (PubChem CID 86727966) has the molecular formula C23H30NO9PS and a molecular weight of 527.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate
PubChem CID86727966
Molecular FormulaC23H30NO9PS
Molecular Weight527.53 g/mol
Exact Mass527.14
IUPAC Nameethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30NO9PS/c1-5-30-22(25)16-11-18-9-7-8-10-21(18)33-34(27,24-17(3)23(26)31-6-2)32-19-12-14-20(15-13-19)35(4,28)29/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,24,27)/t17-,34?/m0/s1
InChIKeyUWAPHECNJWZNEL-PJEDDKAUSA-N
XLogP3.69
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[chloro-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
CID 87527133
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(3-ethoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
CID 121373862
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
(2-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69010591
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate (CID 86727966) is ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate is CCOC(=O)CCc1ccccc1OP(=O)(N[C@@H](C)C(=O)OCC)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is UWAPHECNJWZNEL-PJEDDKAUSA-N. The full InChI is InChI=1S/C23H30NO9PS/c1-5-30-22(25)16-11-18-9-7-8-10-21(18)33-34(27,24-17(3)23(26)31-6-2)32-19-12-14-20(15-13-19)35(4,28)29/h7-10,12-15,17H,5-6,11,16H2,1-4H3,(H,24,27)/t17-,34?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 527.53 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[2-(3-ethoxy-3-oxopropyl)phenoxy]-(4-methylsulfonylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 86727966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).