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

C25H31FN2O6 — CID 135199562

IUPAC[(2S,3R)-3-(2-fluoro-4-methylphenyl)-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@@H](c2ccc(C)cc2F)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H31FN2O6/c1-13(2)21(18-9-8-14(3)12-19(18)26)16(5)33-25(31)15(4)28-24(30)22-23(34-17(6)29)20(32-7)10-11-27-22/h8-13,15-16,21H,1-7H3,(H,28,30)/t15-,16-,21-/m0/s1
InChIKeyJZLLJHBGKOMQES-QYWGDWMGSA-N
MW474.53 g/mol
LogP3.95
Rot. Bonds9

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

[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 135199562) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
PubChem CID135199562
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name[(2S,3R)-3-(2-fluoro-4-methylphenyl)-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@@H](c2ccc(C)cc2F)C(C)C)c1OC(C)=O
InChIInChI=1S/C25H31FN2O6/c1-13(2)21(18-9-8-14(3)12-19(18)26)16(5)33-25(31)15(4)28-24(30)22-23(34-17(6)29)20(32-7)10-11-27-22/h8-13,15-16,21H,1-7H3,(H,28,30)/t15-,16-,21-/m0/s1
InChIKeyJZLLJHBGKOMQES-QYWGDWMGSA-N
XLogP3.95
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095
[(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
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenoxypropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462157
[(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
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(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,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294303
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(2S,3R)-3-(2-chloro-4-methylphenoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466336
[(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)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463920

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 135199562) is [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R)-3-(2-fluoro-4-methylphenyl)-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@@H](c2ccc(C)cc2F)C(C)C)c1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
The InChIKey is JZLLJHBGKOMQES-QYWGDWMGSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-13(2)21(18-9-8-14(3)12-19(18)26)16(5)33-25(31)15(4)28-24(30)22-23(34-17(6)29)20(32-7)10-11-27-22/h8-13,15-16,21H,1-7H3,(H,28,30)/t15-,16-,21-/m0/s1.
What are the key properties of [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?
[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 474.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135199562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).