propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid

C16H24F3N2O6PS — CID 175908909

IUPACpropan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)SCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N2O4PS.C2HF3O2/c1-11(2)19-14(17)12(3)16-21(18,22-10-9-15)20-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,11-12H,9-10,15H2,1-3H3,(H,16,18);(H,6,7)/t12-,21+;/m0./s1
InChIKeyAEOMWWDDDRWEFH-HGYXHXFYSA-N
MW460.41 g/mol
LogP3.43
Rot. Bonds9

About propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid

propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 175908909) has the molecular formula C16H24F3N2O6PS and a molecular weight of 460.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID175908909
Molecular FormulaC16H24F3N2O6PS
Molecular Weight460.41 g/mol
Exact Mass460.10
IUPAC Namepropan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)SCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N2O4PS.C2HF3O2/c1-11(2)19-14(17)12(3)16-21(18,22-10-9-15)20-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,11-12H,9-10,15H2,1-3H3,(H,16,18);(H,6,7)/t12-,21+;/m0./s1
InChIKeyAEOMWWDDDRWEFH-HGYXHXFYSA-N
XLogP3.43
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[(4-methylphenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 130465437
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2S)-2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 118973866
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;methyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoate
CID 160519403
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[methylsulfanyl(phenoxymethyl)phosphoryl]amino]propanoate
CID 123448021
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 175908909) is propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid is CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)SCCN.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is AEOMWWDDDRWEFH-HGYXHXFYSA-N. The full InChI is InChI=1S/C14H23N2O4PS.C2HF3O2/c1-11(2)19-14(17)12(3)16-21(18,22-10-9-15)20-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,11-12H,9-10,15H2,1-3H3,(H,16,18);(H,6,7)/t12-,21+;/m0./s1.
What are the key properties of propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid?
propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 460.41 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-aminoethylsulfanyl(phenoxy)phosphoryl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175908909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).