[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

C26H28N2O6 — CID 134294454

IUPAC[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C26H28N2O6/c1-17(27-24(30)22-23(29)21(33-4)15-16-28(22)32)25(31)34-18(2)26(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,29H,1-4H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyVTQRIWPWVRUQHQ-ROUUACIJSA-N
MW464.52 g/mol
LogP3.09
Rot. Bonds8

About [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate

[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (PubChem CID 134294454) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
PubChem CID134294454
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
SMILESCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C26H28N2O6/c1-17(27-24(30)22-23(29)21(33-4)15-16-28(22)32)25(31)34-18(2)26(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,29H,1-4H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyVTQRIWPWVRUQHQ-ROUUACIJSA-N
XLogP3.09
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.09
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)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-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

[(3S,4R)-5-methyl-4-phenoxyhexan-3-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294435
[(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
[(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
[(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
[(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
[1,1-diphenylethyl(methyl)amino] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142606575
[(2S)-1,1-bis(3-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
CID 170226744
[3-(4-chlorophenyl)-3-methylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 138532845
[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463649
[(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
[(2S)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 146589882
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
CID 170226668

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The IUPAC name of [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate (CID 134294454) is [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate.
What is the SMILES notation for [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The canonical SMILES for [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is COc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(C)(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
The InChIKey is VTQRIWPWVRUQHQ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-17(27-24(30)22-23(29)21(33-4)15-16-28(22)32)25(31)34-18(2)26(3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,29H,1-4H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate?
[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate has a molecular weight of 464.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate is sourced from PubChem (CID 134294454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).