[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C25H30N2O8 — CID 135199548

IUPAC[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-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(c2ccc3c(c2)OCO3)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H30N2O8/c1-13(2)21(17-7-8-18-20(11-17)33-12-32-18)15(4)34-25(30)14(3)27-24(29)22-23(35-16(5)28)19(31-6)9-10-26-22/h7-11,13-15,21H,12H2,1-6H3,(H,27,29)/t14-,15-,21?/m0/s1
InChIKeyLLWXCYHXEQBPPJ-CJUKTHODSA-N
MW486.52 g/mol
LogP3.23
Rot. Bonds9

About [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 135199548) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID135199548
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-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(c2ccc3c(c2)OCO3)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H30N2O8/c1-13(2)21(17-7-8-18-20(11-17)33-12-32-18)15(4)34-25(30)14(3)27-24(29)22-23(35-16(5)28)19(31-6)9-10-26-22/h7-11,13-15,21H,12H2,1-6H3,(H,27,29)/t14-,15-,21?/m0/s1
InChIKeyLLWXCYHXEQBPPJ-CJUKTHODSA-N
XLogP3.23
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095
[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199562
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
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
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(1S)-1-(4-cyclohexylphenyl)ethyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 165176386
[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-methoxy-3-propan-2-yloxycarbonyloxypyridine-2-carbonyl)amino]propanoate
CID 135199252
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463752
[(2S,3S)-3-(4-fluorophenyl)-4-methylpentan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199293

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 135199548) is [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-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(c2ccc3c(c2)OCO3)C(C)C)c1OC(C)=O.
What is the InChIKey of [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is LLWXCYHXEQBPPJ-CJUKTHODSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-13(2)21(17-7-8-18-20(11-17)33-12-32-18)15(4)34-25(30)14(3)27-24(29)22-23(35-16(5)28)19(31-6)9-10-26-22/h7-11,13-15,21H,12H2,1-6H3,(H,27,29)/t14-,15-,21?/m0/s1.
What are the key properties of [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 486.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(1,3-benzodioxol-5-yl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135199548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).