[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C26H32N2O6 — CID 165176386

IUPAC[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)c2ccc(C3CCCCC3)cc2)c1OC(C)=O
InChIInChI=1S/C26H32N2O6/c1-16(28-25(30)23-24(34-18(3)29)22(32-4)14-15-27-23)26(31)33-17(2)19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-17,20H,5-9H2,1-4H3,(H,28,30)/t16-,17-/m0/s1
InChIKeyWBMUWCADRJVYPU-IRXDYDNUSA-N
MW468.55 g/mol
LogP4.49
Rot. Bonds8

About [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 165176386) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID165176386
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)c2ccc(C3CCCCC3)cc2)c1OC(C)=O
InChIInChI=1S/C26H32N2O6/c1-16(28-25(30)23-24(34-18(3)29)22(32-4)14-15-27-23)26(31)33-17(2)19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-17,20H,5-9H2,1-4H3,(H,28,30)/t16-,17-/m0/s1
InChIKeyWBMUWCADRJVYPU-IRXDYDNUSA-N
XLogP4.49
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199221
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465955
[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199548
[(2S,3R,4R)-3-(cyclopropylmethoxy)-4-ethyl-7-methyloctan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466449
[(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
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590965
[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199469
[(1R,2S)-1-cyclopentyl-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121466496

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 165176386) is [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)c2ccc(C3CCCCC3)cc2)c1OC(C)=O.
What is the InChIKey of [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is WBMUWCADRJVYPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16(28-25(30)23-24(34-18(3)29)22(32-4)14-15-27-23)26(31)33-17(2)19-10-12-21(13-11-19)20-8-6-5-7-9-20/h10-17,20H,5-9H2,1-4H3,(H,28,30)/t16-,17-/m0/s1.
What are the key properties of [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 468.55 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 165176386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).