[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

C25H34N2O6 — CID 135186101

IUPAC[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(C)cc2C)C(C)C)c1O
InChIInChI=1S/C25H34N2O6/c1-8-32-20-11-12-27(31)22(23(20)28)24(29)26-17(6)25(30)33-18(7)21(14(2)3)19-10-9-15(4)13-16(19)5/h9-14,17-18,21,28H,8H2,1-7H3,(H,26,29)/t17-,18-,21?/m0/s1
InChIKeyXHCDGPLMEDBBIL-GAOSQQNJSA-N
MW458.56 g/mol
LogP3.53
Rot. Bonds9

About [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 135186101) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
PubChem CID135186101
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(C)cc2C)C(C)C)c1O
InChIInChI=1S/C25H34N2O6/c1-8-32-20-11-12-27(31)22(23(20)28)24(29)26-17(6)25(30)33-18(7)21(14(2)3)19-10-9-15(4)13-16(19)5/h9-14,17-18,21,28H,8H2,1-7H3,(H,26,29)/t17-,18-,21?/m0/s1
InChIKeyXHCDGPLMEDBBIL-GAOSQQNJSA-N
XLogP3.53
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate with MolForge

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Related Compounds

[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294465
[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294450
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199095
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294453
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294462
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157110644
[(2S)-1,1-bis(2-ethoxy-4-fluorophenyl)propan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-yl)-2-methyl-4-oxobutanoate
CID 158508229
[(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)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294454
[(2S,3R)-3-(2-fluoro-4-methylphenyl)-4-methylpentan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 135199562
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-ethoxybenzamide
CID 94843664

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (CID 135186101) is [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is CCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(C)cc2C)C(C)C)c1O.
What is the InChIKey of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The InChIKey is XHCDGPLMEDBBIL-GAOSQQNJSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-8-32-20-11-12-27(31)22(23(20)28)24(29)26-17(6)25(30)33-18(7)21(14(2)3)19-10-9-15(4)13-16(19)5/h9-14,17-18,21,28H,8H2,1-7H3,(H,26,29)/t17-,18-,21?/m0/s1.
What are the key properties of [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
[(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 458.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(2,4-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-[(4-ethoxy-3-hydroxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135186101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).