[(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

C26H27FN2O6 — CID 134294450

IUPAC[(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
SMILESCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccccc2)c2ccc(F)cc2C)c1O
InChIInChI=1S/C26H27FN2O6/c1-15-14-19(27)10-11-20(15)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)28-25(31)23-24(30)21(34-4)12-13-29(23)33/h5-14,16-17,22,30H,1-4H3,(H,28,31)/t16-,17-,22?/m0/s1
InChIKeyBIDFRPPDXGGWTE-ASCMOBCVSA-N
MW482.51 g/mol
LogP3.36
Rot. Bonds8

About [(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

[(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 (PubChem CID 134294450) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134294450
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name[(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
SMILESCOc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccccc2)c2ccc(F)cc2C)c1O
InChIInChI=1S/C26H27FN2O6/c1-15-14-19(27)10-11-20(15)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)28-25(31)23-24(30)21(34-4)12-13-29(23)33/h5-14,16-17,22,30H,1-4H3,(H,28,31)/t16-,17-,22?/m0/s1
InChIKeyBIDFRPPDXGGWTE-ASCMOBCVSA-N
XLogP3.36
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.36
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'}

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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
[(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
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463585
[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137426465
[(2S)-3,3-diphenylbutan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294454
[(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
[(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)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[(1,3-dihydroxy-4-methoxypyridin-1-ium-2-carbonyl)amino]propanoate
CID 170226668
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718
[(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(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc[n+]([O-])c(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccccc2)c2ccc(F)cc2C)c1O.
What is the InChIKey of [(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?
The InChIKey is BIDFRPPDXGGWTE-ASCMOBCVSA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-15-14-19(27)10-11-20(15)22(18-8-6-5-7-9-18)17(3)35-26(32)16(2)28-25(31)23-24(30)21(34-4)12-13-29(23)33/h5-14,16-17,22,30H,1-4H3,(H,28,31)/t16-,17-,22?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 482.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134294450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).