methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C15H20F2NO8P — CID 73351994

IUPACmethyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C15H20F2NO8P/c1-9(13(21)23-2)18-27(22,25-10-6-4-3-5-7-10)26-14-15(16,17)12(20)11(8-19)24-14/h3-7,9,11-12,14,19-20H,8H2,1-2H3,(H,18,22)/t9-,11+,12+,14-,27?/m0/s1
InChIKeyYNPIQBSVHGLPAX-KNJSKWBDSA-N
MW411.29 g/mol
LogP1.05
Rot. Bonds8

About methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 73351994) has the molecular formula C15H20F2NO8P and a molecular weight of 411.29 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID73351994
Molecular FormulaC15H20F2NO8P
Molecular Weight411.29 g/mol
Exact Mass411.09
IUPAC Namemethyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C15H20F2NO8P/c1-9(13(21)23-2)18-27(22,25-10-6-4-3-5-7-10)26-14-15(16,17)12(20)11(8-19)24-14/h3-7,9,11-12,14,19-20H,8H2,1-2H3,(H,18,22)/t9-,11+,12+,14-,27?/m0/s1
InChIKeyYNPIQBSVHGLPAX-KNJSKWBDSA-N
XLogP1.05
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71601409
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2R)-2-[[[(2R,3R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119528
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol;methane;methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 159539011
CID 123713089
CID 123713089
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(aminomethylideneamino)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 174102439
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134694283
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157437787

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 73351994) is methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YNPIQBSVHGLPAX-KNJSKWBDSA-N. The full InChI is InChI=1S/C15H20F2NO8P/c1-9(13(21)23-2)18-27(22,25-10-6-4-3-5-7-10)26-14-15(16,17)12(20)11(8-19)24-14/h3-7,9,11-12,14,19-20H,8H2,1-2H3,(H,18,22)/t9-,11+,12+,14-,27?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 411.29 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 73351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).