ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate

C14H22NO3PS — CID 134165823

IUPACethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO3PS/c1-5-17-14(16)12(4)15-19(20,11(2)3)18-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,15,20)/t12-,19?/m1/s1
InChIKeyMYHRUBHPVUIVDB-ISGGMURCSA-N
MW315.38 g/mol
LogP3.32
Rot. Bonds7

About ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate

ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate (PubChem CID 134165823) has the molecular formula C14H22NO3PS and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
PubChem CID134165823
Molecular FormulaC14H22NO3PS
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Nameethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)C
InChIInChI=1S/C14H22NO3PS/c1-5-17-14(16)12(4)15-19(20,11(2)3)18-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,15,20)/t12-,19?/m1/s1
InChIKeyMYHRUBHPVUIVDB-ISGGMURCSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.32
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

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 (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
CID 126586789
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate
CID 142774476
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
ethyl 2-methyl-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 121310000

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate (CID 134165823) is ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate?
The InChIKey is MYHRUBHPVUIVDB-ISGGMURCSA-N. The full InChI is InChI=1S/C14H22NO3PS/c1-5-17-14(16)12(4)15-19(20,11(2)3)18-13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,15,20)/t12-,19?/m1/s1.
What are the key properties of ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate?
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate has a molecular weight of 315.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate is sourced from PubChem (CID 134165823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).