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

C27H34N2O8 — CID 121466496

IUPAC[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-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)C2CCCC2)c1OCOC(C)=O
InChIInChI=1S/C27H34N2O8/c1-17(29-26(31)23-25(35-16-34-19(3)30)22(33-4)14-15-28-23)27(32)36-18(2)24(20-10-8-9-11-20)37-21-12-6-5-7-13-21/h5-7,12-15,17-18,20,24H,8-11,16H2,1-4H3,(H,29,31)/t17-,18-,24-/m0/s1
InChIKeyDHIHINDPKXITFJ-XFAGBWLFSA-N
MW514.58 g/mol
LogP3.68
Rot. Bonds12

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

[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121466496) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID121466496
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-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)C2CCCC2)c1OCOC(C)=O
InChIInChI=1S/C27H34N2O8/c1-17(29-26(31)23-25(35-16-34-19(3)30)22(33-4)14-15-28-23)27(32)36-18(2)24(20-10-8-9-11-20)37-21-12-6-5-7-13-21/h5-7,12-15,17-18,20,24H,8-11,16H2,1-4H3,(H,29,31)/t17-,18-,24-/m0/s1
InChIKeyDHIHINDPKXITFJ-XFAGBWLFSA-N
XLogP3.68
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.68
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-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466492
[(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
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159011536
[(1R,2S)-1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462187
[(1R,2S)-1-cyclopentyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199315
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
[(2S,3R)-3-(cyclopropylmethoxy)-4-methylpentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466374
[(1R,2S)-1-cyclopentyl-1-(3-methoxyphenoxy)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466690
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462157
(2-phenoxy-2-phenylethyl) 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 145115695

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121466496) is [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-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)C2CCCC2)c1OCOC(C)=O.
What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is DHIHINDPKXITFJ-XFAGBWLFSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-17(29-26(31)23-25(35-16-34-19(3)30)22(33-4)14-15-28-23)27(32)36-18(2)24(20-10-8-9-11-20)37-21-12-6-5-7-13-21/h5-7,12-15,17-18,20,24H,8-11,16H2,1-4H3,(H,29,31)/t17-,18-,24-/m0/s1.
What are the key properties of [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 514.58 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121466496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).