propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate

C15H24NO3PS2 — CID 126586789

IUPACpropan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)CS
InChIInChI=1S/C15H24NO3PS2/c1-11(2)18-15(17)13(4)16-20(22,12(3)10-21)19-14-8-6-5-7-9-14/h5-9,11-13,21H,10H2,1-4H3,(H,16,22)/t12?,13-,20?/m1/s1
InChIKeyISVHSEURVXTGRC-DAIAYTDJSA-N
MW361.47 g/mol
LogP3.62
Rot. Bonds8

About propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate (PubChem CID 126586789) has the molecular formula C15H24NO3PS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
PubChem CID126586789
Molecular FormulaC15H24NO3PS2
Molecular Weight361.47 g/mol
Exact Mass361.09
IUPAC Namepropan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)CS
InChIInChI=1S/C15H24NO3PS2/c1-11(2)18-15(17)13(4)16-20(22,12(3)10-21)19-14-8-6-5-7-9-14/h5-9,11-13,21H,10H2,1-4H3,(H,16,22)/t12?,13-,20?/m1/s1
InChIKeyISVHSEURVXTGRC-DAIAYTDJSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl 2-[[phenoxy(propan-2-yloxymethyl)phosphoryl]amino]propanoate
CID 90440549
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[(cyclopropylidene-ethyl-phenoxy-λ5-phosphanyl)amino]propanoate
CID 142963706
propan-2-yl 2-[[3-methylbutan-2-yloxymethyl(phenoxy)phosphoryl]amino]propanoate
CID 118967597
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 (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate (CID 126586789) is propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)CS.
What is the InChIKey of propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate?
The InChIKey is ISVHSEURVXTGRC-DAIAYTDJSA-N. The full InChI is InChI=1S/C15H24NO3PS2/c1-11(2)18-15(17)13(4)16-20(22,12(3)10-21)19-14-8-6-5-7-9-14/h5-9,11-13,21H,10H2,1-4H3,(H,16,22)/t12?,13-,20?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate?
propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate has a molecular weight of 361.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate is sourced from PubChem (CID 126586789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).