(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C27H28N2O8 — CID 145115695

IUPAC(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OCC(Oc2ccccc2)c2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C27H28N2O8/c1-18(29-26(31)24-25(36-17-35-19(2)30)22(33-3)14-15-28-24)27(32)34-16-23(20-10-6-4-7-11-20)37-21-12-8-5-9-13-21/h4-15,18,23H,16-17H2,1-3H3,(H,29,31)
InChIKeyDFYLPNGGYYDUDR-UHFFFAOYSA-N
MW508.53 g/mol
LogP3.47
Rot. Bonds12

About (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 145115695) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID145115695
Molecular FormulaC27H28N2O8
Molecular Weight508.53 g/mol
Exact Mass508.18
IUPAC Name(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)NC(C)C(=O)OCC(Oc2ccccc2)c2ccccc2)c1OCOC(C)=O
InChIInChI=1S/C27H28N2O8/c1-18(29-26(31)24-25(36-17-35-19(2)30)22(33-3)14-15-28-24)27(32)34-16-23(20-10-6-4-7-11-20)37-21-12-8-5-9-13-21/h4-15,18,23H,16-17H2,1-3H3,(H,29,31)
InChIKeyDFYLPNGGYYDUDR-UHFFFAOYSA-N
XLogP3.47
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.47
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

[(2R,3R)-2-methoxy-4-methyl-3-phenoxypentyl] 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466335
(2-phenoxy-2-phenylethyl) (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 145114799
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462687
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649
[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462043
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462157
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(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-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187

Frequently Asked Questions

What is the IUPAC name of (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 145115695) is (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)NC(C)C(=O)OCC(Oc2ccccc2)c2ccccc2)c1OCOC(C)=O.
What is the InChIKey of (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is DFYLPNGGYYDUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-18(29-26(31)24-25(36-17-35-19(2)30)22(33-3)14-15-28-24)27(32)34-16-23(20-10-6-4-7-11-20)37-21-12-8-5-9-13-21/h4-15,18,23H,16-17H2,1-3H3,(H,29,31).
What are the key properties of (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 508.53 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 145115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).