2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate

C22H25FN2O6 — CID 95242605

IUPAC2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
SMILESC[C@@H](C(=O)NCCOC(=O)C(C)(C)CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FN2O6/c1-15(17-9-10-18(19(23)13-17)16-7-5-4-6-8-16)20(26)24-11-12-30-21(27)22(2,3)14-31-25(28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyPRERGNWGMZEHND-OAHLLOKOSA-N
MW432.45 g/mol
LogP3.49
Rot. Bonds10

About 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate

2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate (PubChem CID 95242605) has the molecular formula C22H25FN2O6 and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate.

Molecular Properties

Compound Name2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
PubChem CID95242605
Molecular FormulaC22H25FN2O6
Molecular Weight432.45 g/mol
Exact Mass432.17
IUPAC Name2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
SMILESC[C@@H](C(=O)NCCOC(=O)C(C)(C)CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FN2O6/c1-15(17-9-10-18(19(23)13-17)16-7-5-4-6-8-16)20(26)24-11-12-30-21(27)22(2,3)14-31-25(28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyPRERGNWGMZEHND-OAHLLOKOSA-N
XLogP3.49
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
2-(3-fluoro-4-phenylphenyl)propyl 3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoate
CID 163161150
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
tert-butyl N-[3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 72544830
2-(3-fluoro-4-phenylphenyl)-N-[6-[[4-[6-[2-(3-fluoro-4-phenylphenyl)propanoylamino]hexylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]hexyl]propanamide
CID 72544381
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
CID 154561425
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
(2S)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
CID 25221267
(2R)-2-(3-fluoro-4-phenylphenyl)-N-[3-[3-[[4-[3-[3-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]propylamino]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propylamino]propyl]propanamide
CID 72545286
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate?
The IUPAC name of 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate (CID 95242605) is 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate.
What is the SMILES notation for 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate?
The canonical SMILES for 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate is C[C@@H](C(=O)NCCOC(=O)C(C)(C)CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate?
The InChIKey is PRERGNWGMZEHND-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25FN2O6/c1-15(17-9-10-18(19(23)13-17)16-7-5-4-6-8-16)20(26)24-11-12-30-21(27)22(2,3)14-31-25(28)29/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate?
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate has a molecular weight of 432.45 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate is sourced from PubChem (CID 95242605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).