[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H30N2O8 — CID 121462250

IUPAC[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@H](C)C(=O)O[C@H](C)[C@@H](Oc2ccccc2)c2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C28H30N2O8/c1-18(30-27(32)24-26(36-17-35-20(3)31)23(34-4)15-16-29-24)28(33)37-19(2)25(21-11-7-5-8-12-21)38-22-13-9-6-10-14-22/h5-16,18-19,25H,17H2,1-4H3,(H,30,32)/t18-,19-,25-/m1/s1
InChIKeyGWQJJKNNOVCUOO-MPCDZSKCSA-N
MW522.55 g/mol
LogP3.86
Rot. Bonds12

About [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462250) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID121462250
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Name[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@H](C)C(=O)O[C@H](C)[C@@H](Oc2ccccc2)c2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C28H30N2O8/c1-18(30-27(32)24-26(36-17-35-20(3)31)23(34-4)15-16-29-24)28(33)37-19(2)25(21-11-7-5-8-12-21)38-22-13-9-6-10-14-22/h5-16,18-19,25H,17H2,1-4H3,(H,30,32)/t18-,19-,25-/m1/s1
InChIKeyGWQJJKNNOVCUOO-MPCDZSKCSA-N
XLogP3.86
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462043
[(1R,2S)-1-(3-fluorophenoxy)-1-(3-phenylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462199
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462157
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 145115695
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462193
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496
[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462061
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(1R,2S)-1-(4-methylphenyl)-1-phenoxypropan-2-yl] 2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121457535

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462250) is [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@H](C)C(=O)O[C@H](C)[C@@H](Oc2ccccc2)c2ccccc2)c1OCOC(C)=O.
What is the InChIKey of [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is GWQJJKNNOVCUOO-MPCDZSKCSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-18(30-27(32)24-26(36-17-35-20(3)31)23(34-4)15-16-29-24)28(33)37-19(2)25(21-11-7-5-8-12-21)38-22-13-9-6-10-14-22/h5-16,18-19,25H,17H2,1-4H3,(H,30,32)/t18-,19-,25-/m1/s1.
What are the key properties of [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 522.55 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).