methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate

C18H27N2O10P — CID 46915055

IUPACmethyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(OC)cc1
InChIInChI=1S/C18H27N2O10P/c1-11(17(22)26-5)20-31(24,30-13-8-6-12(25-4)7-9-13)27-10-14-15(16(21)19-23)29-18(2,3)28-14/h6-9,11,14-15,23H,10H2,1-5H3,(H,19,21)(H,20,24)/t11-,14+,15+,31?/m0/s1
InChIKeyHOPIGABLXFAXMU-ZHIGUIJXSA-N
MW462.39 g/mol
LogP1.38
Rot. Bonds10

About methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 46915055) has the molecular formula C18H27N2O10P and a molecular weight of 462.39 g/mol. Its IUPAC name is methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
PubChem CID46915055
Molecular FormulaC18H27N2O10P
Molecular Weight462.39 g/mol
Exact Mass462.14
IUPAC Namemethyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(OC)cc1
InChIInChI=1S/C18H27N2O10P/c1-11(17(22)26-5)20-31(24,30-13-8-6-12(25-4)7-9-13)27-10-14-15(16(21)19-23)29-18(2,3)28-14/h6-9,11,14-15,23H,10H2,1-5H3,(H,19,21)(H,20,24)/t11-,14+,15+,31?/m0/s1
InChIKeyHOPIGABLXFAXMU-ZHIGUIJXSA-N
XLogP1.38
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 10496271
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913949
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134443521
butyl (2S)-2-[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 25094730
methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143327162
propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122551556
[(3R,4S)-3,4-dihydroxy-5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
CID 169177181
[(3R,4S,5R)-3,4-dihydroxy-5-[[[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl] pyridine-3-carboxylate
CID 169044721
benzyl 2-[[[(3aR,4R,6aR)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187484
[(2R)-butan-2-yl] (2S)-2-[[(4-bromophenoxy)-(1,3-dioxolan-2-ylmethoxy)phosphoryl]amino]propanoate
CID 130437779

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate (CID 46915055) is methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
The InChIKey is HOPIGABLXFAXMU-ZHIGUIJXSA-N. The full InChI is InChI=1S/C18H27N2O10P/c1-11(17(22)26-5)20-31(24,30-13-8-6-12(25-4)7-9-13)27-10-14-15(16(21)19-23)29-18(2,3)28-14/h6-9,11,14-15,23H,10H2,1-5H3,(H,19,21)(H,20,24)/t11-,14+,15+,31?/m0/s1.
What are the key properties of methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 462.39 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 46915055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).