[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H27N3O7 — CID 121462193

IUPAC[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Oc2ccccc2)c2cccnc2)c1OC(C)=O
InChIInChI=1S/C26H27N3O7/c1-16(29-25(31)22-24(35-18(3)30)21(33-4)12-14-28-22)26(32)34-17(2)23(19-9-8-13-27-15-19)36-20-10-6-5-7-11-20/h5-17,23H,1-4H3,(H,29,31)/t16-,17-,23+/m0/s1
InChIKeyDRCDRNXJCOURQR-HKARXFIJSA-N
MW493.52 g/mol
LogP3.28
Rot. Bonds10

About [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 121462193) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID121462193
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Oc2ccccc2)c2cccnc2)c1OC(C)=O
InChIInChI=1S/C26H27N3O7/c1-16(29-25(31)22-24(35-18(3)30)21(33-4)12-14-28-22)26(32)34-17(2)23(19-9-8-13-27-15-19)36-20-10-6-5-7-11-20/h5-17,23H,1-4H3,(H,29,31)/t16-,17-,23+/m0/s1
InChIKeyDRCDRNXJCOURQR-HKARXFIJSA-N
XLogP3.28
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-1-phenoxy-1-(1,3-thiazol-2-yl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462061
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(1R,2S)-1-phenoxy-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462079
[(2S,3R)-3-phenoxyhex-5-en-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466157
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[(1R,2S)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462043
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986
[(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,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 121462193) is [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@@H](Oc2ccccc2)c2cccnc2)c1OC(C)=O.
What is the InChIKey of [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is DRCDRNXJCOURQR-HKARXFIJSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-16(29-25(31)22-24(35-18(3)30)21(33-4)12-14-28-22)26(32)34-17(2)23(19-9-8-13-27-15-19)36-20-10-6-5-7-11-20/h5-17,23H,1-4H3,(H,29,31)/t16-,17-,23+/m0/s1.
What are the key properties of [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 493.52 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-phenoxy-1-pyridin-3-ylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 121462193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).