2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid

C21H22FN3O8S — CID 54767315

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=S(=O)(O)O
InChIInChI=1S/C21H20FN3O4.H2O4S/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;1-5(2,3)4/h3-9,12-14H,10-11H2,1-2H3;(H2,1,2,3,4)/t14-;/m0./s1
InChIKeyCSQHDUPIAMKBNM-UQKRIMTDSA-N
MW495.49 g/mol
LogP3.60
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid

2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid (PubChem CID 54767315) has the molecular formula C21H22FN3O8S and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
PubChem CID54767315
Molecular FormulaC21H22FN3O8S
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=S(=O)(O)O
InChIInChI=1S/C21H20FN3O4.H2O4S/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;1-5(2,3)4/h3-9,12-14H,10-11H2,1-2H3;(H2,1,2,3,4)/t14-;/m0./s1
InChIKeyCSQHDUPIAMKBNM-UQKRIMTDSA-N
XLogP3.60
TPSA161.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 54767819
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 14889556
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid (CID 54767315) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid is Cc1ncc([N+](=O)[O-])n1CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1.O=S(=O)(O)O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid?
The InChIKey is CSQHDUPIAMKBNM-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H20FN3O4.H2O4S/c1-14(17-8-9-18(19(22)12-17)16-6-4-3-5-7-16)21(26)29-11-10-24-15(2)23-13-20(24)25(27)28;1-5(2,3)4/h3-9,12-14H,10-11H2,1-2H3;(H2,1,2,3,4)/t14-;/m0./s1.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid has a molecular weight of 495.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid is sourced from PubChem (CID 54767315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).