propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate

C18H26F2NO6P — CID 155149382

IUPACpropan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCC=C[C@H](F)C(O)(F)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C18H26F2NO6P/c1-5-9-16(19)18(20,23)12-25-28(24,27-15-10-7-6-8-11-15)21-14(4)17(22)26-13(2)3/h5-11,13-14,16,23H,12H2,1-4H3,(H,21,24)/t14?,16-,18?,28?/m0/s1
InChIKeySIUHHHAVTRNCHQ-YIMRHHMHSA-N
MW421.38 g/mol
LogP3.69
Rot. Bonds11

About propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155149382) has the molecular formula C18H26F2NO6P and a molecular weight of 421.38 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID155149382
Molecular FormulaC18H26F2NO6P
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Namepropan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCC=C[C@H](F)C(O)(F)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C18H26F2NO6P/c1-5-9-16(19)18(20,23)12-25-28(24,27-15-10-7-6-8-11-15)21-14(4)17(22)26-13(2)3/h5-11,13-14,16,23H,12H2,1-4H3,(H,21,24)/t14?,16-,18?,28?/m0/s1
InChIKeySIUHHHAVTRNCHQ-YIMRHHMHSA-N
XLogP3.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 134267338
propan-2-yl (2S)-2-[[[4-[methoxy(oxido)amino]phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 163846181
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[[(2S)-2-[(1R)-2-chloro-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 144828897
propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 144582269
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate (CID 155149382) is propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate is CC=C[C@H](F)C(O)(F)COP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SIUHHHAVTRNCHQ-YIMRHHMHSA-N. The full InChI is InChI=1S/C18H26F2NO6P/c1-5-9-16(19)18(20,23)12-25-28(24,27-15-10-7-6-8-11-15)21-14(4)17(22)26-13(2)3/h5-11,13-14,16,23H,12H2,1-4H3,(H,21,24)/t14?,16-,18?,28?/m0/s1.
What are the key properties of propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 421.38 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(3S)-2,3-difluoro-2-hydroxyhex-4-enoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155149382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).