propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

C18H28ClN2O8P — CID 158524376

IUPACpropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(Cl)[C@@H]1O
InChIInChI=1S/C18H28ClN2O8P/c1-10(2)28-16(25)11(3)20-30(5,26)27-9-13-15(24)18(4,19)17(29-13)21-7-6-12(22)8-14(21)23/h6-7,10-11,13,15,17,24H,8-9H2,1-5H3,(H,20,26)/t11-,13-,15-,17-,18-,30+/m1/s1
InChIKeyHQFPNRVRYVOHMR-VWRGSRSWSA-N
MW466.86 g/mol
LogP1.15
Rot. Bonds8

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (PubChem CID 158524376) has the molecular formula C18H28ClN2O8P and a molecular weight of 466.86 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
PubChem CID158524376
Molecular FormulaC18H28ClN2O8P
Molecular Weight466.86 g/mol
Exact Mass466.13
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(Cl)[C@@H]1O
InChIInChI=1S/C18H28ClN2O8P/c1-10(2)28-16(25)11(3)20-30(5,26)27-9-13-15(24)18(4,19)17(29-13)21-7-6-12(22)8-14(21)23/h6-7,10-11,13,15,17,24H,8-9H2,1-5H3,(H,20,26)/t11-,13-,15-,17-,18-,30+/m1/s1
InChIKeyHQFPNRVRYVOHMR-VWRGSRSWSA-N
XLogP1.15
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]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

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenylsulfanylphosphoryl]amino]propanoate
CID 90381150
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2-methoxy-2-oxoethyl)sulfanylphosphoryl]amino]propanoate
CID 90381151
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-propylsulfanylphosphoryl]amino]propanoate
CID 90381140
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118966316
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147989983
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159697093
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-4-methylpentanoate
CID 159723557
propan-2-yl (2S)-2-[[[(2R,3R,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphinothioyl]amino]propanoate
CID 158793742
propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 147286966
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157220665
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-methylimidazole;propan-2-yl (2S)-2-[[chloro(phenoxy)phosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 158956563
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(difluoromethyl)-5-(2,4-dioxo-1-pyridinyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 148530546

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate (CID 158524376) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](C)(=O)OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(Cl)[C@@H]1O.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
The InChIKey is HQFPNRVRYVOHMR-VWRGSRSWSA-N. The full InChI is InChI=1S/C18H28ClN2O8P/c1-10(2)28-16(25)11(3)20-30(5,26)27-9-13-15(24)18(4,19)17(29-13)21-7-6-12(22)8-14(21)23/h6-7,10-11,13,15,17,24H,8-9H2,1-5H3,(H,20,26)/t11-,13-,15-,17-,18-,30+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate has a molecular weight of 466.86 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 158524376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).