[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C21H30N2O6 — CID 139472797

IUPAC[(2R,3R)-3-cyclopentylbutan-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](C)C2CCCC2)c1OC(C)=O
InChIInChI=1S/C21H30N2O6/c1-12(16-8-6-7-9-16)14(3)28-21(26)13(2)23-20(25)18-19(29-15(4)24)17(27-5)10-11-22-18/h10-14,16H,6-9H2,1-5H3,(H,23,25)/t12-,13-,14+/m0/s1
InChIKeyHRWSLWIKTSFBEA-MELADBBJSA-N
MW406.48 g/mol
LogP2.89
Rot. Bonds8

About [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 139472797) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID139472797
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name[(2R,3R)-3-cyclopentylbutan-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](C)C2CCCC2)c1OC(C)=O
InChIInChI=1S/C21H30N2O6/c1-12(16-8-6-7-9-16)14(3)28-21(26)13(2)23-20(25)18-19(29-15(4)24)17(27-5)10-11-22-18/h10-14,16H,6-9H2,1-5H3,(H,23,25)/t12-,13-,14+/m0/s1
InChIKeyHRWSLWIKTSFBEA-MELADBBJSA-N
XLogP2.89
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199221
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176386
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466449
[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294309
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095
[(2S,3R)-2-(4-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462411
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 139472797) is [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2R,3R)-3-cyclopentylbutan-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](C)C2CCCC2)c1OC(C)=O.
What is the InChIKey of [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is HRWSLWIKTSFBEA-MELADBBJSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-12(16-8-6-7-9-16)14(3)28-21(26)13(2)23-20(25)18-19(29-15(4)24)17(27-5)10-11-22-18/h10-14,16H,6-9H2,1-5H3,(H,23,25)/t12-,13-,14+/m0/s1.
What are the key properties of [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 406.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 139472797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).